LMucko/crystallography-open-database huggingface dataset:
Rhodium-Boryl Complexes Involved in the Catalytic, Terminal Functionalization of Alkanes
Cook, K. S.; Incarvito, C. D.; Hartwig, J.F.; Fan, Y.; Webster, C. E.; Hall, M. B.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja045090c

data_4100010
_publ_section_title
;
Rhodium-Boryl Complexes Involved in the Catalytic,
Terminal Functionalization of Alkanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja045090c
_journal_year                    2005
_chemical_formula_sum            'C39.5 H55 B O2 P Rh'
_chemical_formula_weight         706.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.18(3)
_cell_angle_beta                 87.53(3)
_cell_angle_gamma                66.22(3)
_cell_formula_units_Z            2
_cell_length_a                   10.430(2)
_cell_length_b                   11.785(2)
_cell_length_c                   17.455(4)
_cell_measurement_temperature    183(2)
_cell_volume                     1883.6(7)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C39.50 H55 B O2 P Rh'
_cod_database_code               4100010
Rhodium-Boryl Complexes Involved in the Catalytic, Terminal Functionalization of Alkanes
Cook, K. S.; Incarvito, C. D.; Hartwig, J.F.; Fan, Y.; Webster, C. E.; Hall, M. B.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja045090c

data_4100011
_publ_section_title
;
Rhodium-Boryl Complexes Involved in the Catalytic,
Terminal Functionalization of Alkanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja045090c
_journal_year                    2005
_chemical_formula_sum            'C28 H54 B2 O4 P Rh'
_chemical_formula_weight         610.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.496(4)
_cell_length_b                   20.128(4)
_cell_length_c                   19.179(4)
_cell_measurement_temperature    123(2)
_cell_volume                     6399(2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100011
Polyynes as a model for carbyne: synthesis, physical and nonlinear optical properties
Eisler, Sara; .; Slepkov, Aaron D.; .; Elliott, Erin; .; Luu, Thanh; .; McDonald, Robert; .; Hegmann, Frank A.; .; Tykwinski, Rik R.; .; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044526l

data_4100012
_publ_section_title
;
Polyynes as a model for carbyne: synthesis, physical and nonlinear
  optical properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044526l
_journal_year                    2005
_chemical_formula_moiety         'C26 H42 Si2'
_chemical_formula_sum            'C26 H42 Si2'
_chemical_formula_weight         410.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.8780(13)
_cell_angle_beta                 100.6479(15)
_cell_angle_gamma                98.4852(14)
_cell_formula_units_Z            1
_cell_length_a                   7.2615(6)
_cell_length_b                   8.7028(7)
_cell_length_c                   11.4850(9)
_cell_measurement_temperature    193(2)
_cell_volume                     674.70(9)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100012
Polyynes as a model for carbyne: synthesis, physical and nonlinear optical properties
Eisler, Sara; .; Slepkov, Aaron D.; .; Elliott, Erin; .; Luu, Thanh; .; McDonald, Robert; .; Hegmann, Frank A.; .; Tykwinski, Rik R.; .; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044526l

data_4100013
_publ_section_title
;
Polyynes as a model for carbyne: synthesis, physical and nonlinear
  optical properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044526l
_journal_year                    2005
_chemical_formula_moiety         'C28 H42 Si2'
_chemical_formula_sum            'C28 H42 Si2'
_chemical_formula_weight         434.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.699(3)
_cell_length_b                   7.8425(11)
_cell_length_c                   16.242(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2764.0(7)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100013
Polyynes as a model for carbyne: synthesis, physical and nonlinear optical properties
Eisler, Sara; Slepkov, Aaron D.; Elliott, Erin; Luu, Thanh; McDonald, Robert; Hegmann, Frank A.; Tykwinski, Rik R.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044526l

data_4100014
_publ_section_title
;
Polyynes as a model for carbyne: synthesis, physical and nonlinear
optical properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044526l
_journal_year                    2005
_chemical_formula_moiety         'C30 H42 Si2'
_chemical_formula_sum            'C30 H42 Si2'
_chemical_formula_weight         458.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7225(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2757(6)
_cell_length_b                   13.4444(11)
_cell_length_c                   13.9444(11)
_cell_measurement_temperature    193(2)
_cell_volume                     1537.4(2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100014
Polyynes as a model for carbyne: synthesis, physical and nonlinear optical properties
Eisler, Sara; .; Slepkov, Aaron D.; .; Elliott, Erin; .; Luu, Thanh; .; McDonald, Robert; .; Hegmann, Frank A.; .; Tykwinski, Rik R.; .; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044526l

data_4100015
_publ_section_title
;
Polyynes as a model for carbyne: synthesis, physical and nonlinear
optical properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044526l
_journal_year                    2005
_chemical_formula_moiety         'C34 H42 Si2'
_chemical_formula_sum            'C34 H42 Si2'
_chemical_formula_weight         506.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.701(4)
_cell_angle_beta                 82.758(4)
_cell_angle_gamma                80.500(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6441(14)
_cell_length_b                   12.485(2)
_cell_length_c                   18.300(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1620.9(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100015
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044461m

data_4100016
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044461m
_journal_year                    2005
_chemical_formula_moiety         'C27 H24 N O2 P '
_chemical_formula_sum            'C27 H24 N O2 P'
_chemical_formula_weight         425.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.506(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7619(7)
_cell_length_b                   10.3789(8)
_cell_length_c                   21.056(2)
_cell_measurement_temperature    273.2
_cell_volume                     2123.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H24 N O2 P '
_cod_database_code               4100016
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044194k

data_4100017
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044194k
_journal_year                    2005
_chemical_formula_sum            'C18 H24 O3'
_chemical_formula_weight         288.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.675(3)
_cell_angle_beta                 90.281(4)
_cell_angle_gamma                99.129(4)
_cell_formula_units_Z            4
_cell_length_a                   9.932(1)
_cell_length_b                   18.201(1)
_cell_length_c                   8.7778(9)
_cell_measurement_reflns_used    12831
_cell_measurement_temperature    293.2
_cell_volume                     1543.7(3)
_cod_original_formula_sum        'C18 H24 O3 '
_cod_database_code               4100017
Xia, Wujiong; Yang, Chao; Patrick, Brian O.; Scheffer, John R.; Scott, Carl; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043254j

data_4100018
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043254j
_journal_year                    2005
_chemical_formula_sum            'C23 H31 N O3'
_chemical_formula_weight         369.49
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0537(4)
_cell_length_b                   17.4810(12)
_cell_length_c                   19.4690(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2060.3(2)
_cod_database_code               4100018
Systematic study of the structure-property relationship of a series of ferrocenyl nonlinear optical chromophores
Liao, Yi; Kaminsky, Werner; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0449123

data_4100019
_publ_section_title
;
Systematic study of the structure-property relationship of
a series of ferrocenyl nonlinear optical chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0449123
_journal_year                    2005
_chemical_formula_moiety         'C22 H17 Fe N3 O'
_chemical_formula_sum            'C22 H17 Fe N3 O'
_chemical_formula_weight         395.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.391(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4370(5)
_cell_length_b                   18.3220(10)
_cell_length_c                   11.6970(4)
_cell_measurement_temperature    130(2)
_cell_volume                     1909.38(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100019
Systematic study of the structure-property relationship of a series of ferrocenyl nonlinear optical chromophores
Liao, Yi; Robinson, Bruce; Kaminsky, Werner; Benedict, Jason; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0449123

data_4100020
_publ_section_title
;
Systematic study of the structure-property relationship of
a series of ferrocenyl nonlinear optical chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0449123
_journal_year                    2005
_chemical_formula_moiety         'C28 H21 Fe N3 O S, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H25 Cl4 Fe N3 O S'
_chemical_formula_weight         673.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.1660(13)
_cell_angle_beta                 89.9480(13)
_cell_angle_gamma                76.8180(19)
_cell_formula_units_Z            2
_cell_length_a                   10.0030(3)
_cell_length_b                   11.2710(3)
_cell_length_c                   14.9350(5)
_cell_measurement_temperature    130(2)
_cell_volume                     1536.82(8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100020
Systematic study of the structure-property relationship of a series of ferrocenyl nonlinear optical chromophores
Liao, Yi; Robinson, Bruce; Kaminsky, Werner; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0449123

data_4100021
_publ_section_title
;
Systematic study of the structure-property relationship of
a series of ferrocenyl nonlinear optical chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0449123
_journal_year                    2005
_chemical_formula_moiety         'C27 H16 F3 Fe N3 O *0.196(CH2Cl2)'
_chemical_formula_sum            'C27.2 H16.39 Cl0.39 F3 Fe N3 O'
_chemical_formula_weight         527.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.342(9)
_cell_angle_beta                 64.348(5)
_cell_angle_gamma                68.832(8)
_cell_formula_units_Z            4
_cell_length_a                   13.4700(19)
_cell_length_b                   14.1610(17)
_cell_length_c                   14.661(2)
_cell_measurement_temperature    130(2)
_cell_volume                     2322.4(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C27.20 H16.39 Cl0.39 F3 Fe N3 O'
_cod_database_code               4100021
Systematic study of the structure-property relationship of a series of ferrocenyl nonlinear optical chromophores
Liao, Yi; Robinson, Bruce; Kaminsky, Werner; Benedict, Jason; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0449123

data_4100022
_publ_section_title
;
Systematic study of the structure-property relationship of
a series of ferrocenyl nonlinear optical chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0449123
_journal_year                    2005
_chemical_formula_moiety         'C34 H22 Cl2 F3 Fe N3 O S'
_chemical_formula_sum            'C34 H22 Cl2 F3 Fe N3 O S'
_chemical_formula_weight         704.36
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 131.960(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.0410(11)
_cell_length_b                   15.2940(9)
_cell_length_c                   19.3220(9)
_cell_measurement_temperature    130(2)
_cell_volume                     6161.9(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100022
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050129e

data_4100023
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050129e
_journal_year                    2005
_chemical_formula_sum            'C23 H33 B2 Cl2 F3 N4 O3 S'
_chemical_formula_weight         595.11
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.054(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.257(3)
_cell_length_b                   8.370(2)
_cell_length_c                   21.383(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1455.1(8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100023
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050129e

data_4100024
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050129e
_journal_year                    2005
_chemical_formula_sum            'C40 H52 B2 N4 O5 W'
_chemical_formula_weight         874.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.907(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.506(3)
_cell_length_b                   20.434(3)
_cell_length_c                   16.308(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3987.3(15)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100024
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050129e

data_4100025
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050129e
_journal_year                    2005
_chemical_formula_sum            'C29 H46 B2 N4'
_chemical_formula_weight         472.32
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.750(2)
_cell_length_b                   41.914(5)
_cell_length_c                   7.9239(10)
_cell_measurement_temperature    125(1)
_cell_volume                     5895.2(13)
_cod_database_code               4100025
α'-Hydoxy Enones as New Templates for Cu(II)-Catalyzed Enantioselective Pyrrole and Indole Friedel-Crafts Alkylations
Palomo, Claudio; Oiarbide, Mikel; Kardak, Bharat G.; García, Jesús; Linden, Anthony; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0423217

data_4100026
_publ_section_title
;
\a'-Hydoxy Enones as New Templates for Cu(II)-Catalyzed Enantioselective
Pyrrole and Indole Friedel-Crafts Alkylations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0423217
_journal_year                    2005
_chemical_formula_moiety         'C29 H47 N O4'
_chemical_formula_sum            'C29 H47 N O4'
_chemical_formula_weight         473.69
_chemical_melting_point          368
_chemical_name_systematic
;
1,5-bis-(1-cyclohexyl-4-hydroxy-4-methyl-3-oxopentyl)-1-methyl-1H-pyrrole
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.441(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8560(10)
_cell_length_b                   9.4706(8)
_cell_length_c                   20.2922(14)
_cell_measurement_temperature    160(1)
_cell_volume                     2816.4(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4100026