LMucko/crystallography-open-database huggingface dataset:
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020649
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H30 F3 N3 O3 S'
_chemical_formula_sum            'C21 H30 F3 N3 O3 S'
_chemical_formula_weight         461.54
_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                 94.526(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0960(6)
_cell_length_b                   9.3289(7)
_cell_length_c                   17.3403(14)
_cell_measurement_temperature    115(2)
_cell_volume                     1144.31(16)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.340
_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               4020649
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020650
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H30 Cl N3 O3 S'
_chemical_formula_sum            'C20 H30 Cl N3 O3 S'
_chemical_formula_weight         427.98
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_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                   7.3109(5)
_cell_length_b                   15.1760(11)
_cell_length_c                   20.6948(15)
_cell_measurement_temperature    117(2)
_cell_volume                     2296.1(3)
_diffrn_ambient_temperature      117(2)
_exptl_crystal_density_diffrn    1.238
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4020650
Efficient Synthesis and Characterization of Novel Bibenzimidazole Oligomers and Polymers as Potential Conjugated Chelating Ligands
Jun Yin; Ronald L. Elsenbaumer; Journal of Organic Chemistry 70 (2005) 9436–9446; doi:10.1021/jo051515h

data_4020651
_publ_section_title
;
 Efficient Synthesis and Characterization of
 Novel Bibenzimidazole Oligomers and Polymers as
 Potential Conjugated Chelating Ligands
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9436
_journal_page_last               9446
_journal_paper_doi               10.1021/jo051515h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H15 F18 N4 O12'
_chemical_formula_weight         917.42
_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                 100.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.067(4)
_cell_length_b                   19.299(4)
_cell_length_c                   8.537(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3579.0(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.703
_refine_ls_R_factor_obs          0.0755
_refine_ls_wR_factor_obs         0.1797
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020651
Asymmetric Total Synthesis of Dibenzocyclooctadiene Lignan Natural Products
Robert S. Coleman; Srinivas Reddy Gurrala; Soumya Mitra; Amresh Raao; Journal of Organic Chemistry 70 (2005) 8932–8941; doi:10.1021/jo051525i

data_4020652
_publ_section_title
;
 Asymmetric Total Synthesis of Dibenzocyclooctadiene
 Lignan Natural Products
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8932
_journal_page_last               8941
_journal_paper_doi               10.1021/jo051525i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H38 O5 Si'
_chemical_formula_sum            'C21 H38 O5 Si'
_chemical_formula_weight         398.60
_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                 97.295(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.679(1)
_cell_length_b                   33.845(5)
_cell_length_c                   10.224(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2292.4(7)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.155
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020652
Asymmetric Total Synthesis of Dibenzocyclooctadiene Lignan Natural Products
Robert S. Coleman; Srinivas Reddy Gurrala; Soumya Mitra; Amresh Raao; Journal of Organic Chemistry 70 (2005) 8932–8941; doi:10.1021/jo051525i

data_4020653
_publ_section_title
;
 Asymmetric Total Synthesis of Dibenzocyclooctadiene
 Lignan Natural Products
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8932
_journal_page_last               8941
_journal_paper_doi               10.1021/jo051525i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C36 H52 O7 Si'
_chemical_formula_sum            'C36 H52 O7 Si'
_chemical_formula_weight         624.87
_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                 98.914(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.786(2)
_cell_length_b                   20.987(2)
_cell_length_c                   10.767(1)
_cell_measurement_temperature    150(2)
_cell_volume                     3524.0(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.178
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020653
Asymmetric Total Synthesis of Dibenzocyclooctadiene Lignan Natural Products
Robert S. Coleman; Srinivas Reddy Gurrala; Soumya Mitra; Amresh Raao; Journal of Organic Chemistry 70 (2005) 8932–8941; doi:10.1021/jo051525i

data_4020654
_publ_section_title
;
 Asymmetric Total Synthesis of Dibenzocyclooctadiene
 Lignan Natural Products
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8932
_journal_page_last               8941
_journal_paper_doi               10.1021/jo051525i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H46 O7 Si, 0.5(C6 H14)'
_chemical_formula_sum            'C33 H53 O7 Si'
_chemical_formula_weight         589.84
_chemical_name_common            'Coleman 1300'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                84.330(5)
_cell_angle_beta                 75.379(5)
_cell_angle_gamma                72.421(5)
_cell_formula_units_Z            2
_cell_length_a                   10.691(1)
_cell_length_b                   11.526(1)
_cell_length_c                   14.901(2)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1693.2(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.157
_cod_database_code               4020654
Efficient Regioselective Synthesis of 6-Amino-5-benzoyl-1-Substituted 2(1H)-Pyridinones
Hartmut Schirok; Cristina Alonso-Alija; Jordi Benet-Buchholz; Andreas H. Göller; Rolf Grosser; Martin Michels; Holger Paulsen; Journal of Organic Chemistry 70 (2005) 9463–9469; doi:10.1021/jo0515428

data_4020655
_publ_section_title
;
 Efficient Regioselective Synthesis of
 6-Amino-5-benzoyl-1-Substituted 2(1H)-Pyridinones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9463
_journal_page_last               9469
_journal_paper_doi               10.1021/jo0515428
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C21 H18 Cl3 F N2 O4'
_chemical_formula_weight         487.72
_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                 104.621(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6100(3)
_cell_length_b                   7.5434(2)
_cell_length_c                   12.8521(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1089.12(5)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.487
_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               4020655
Ferrocenylketene and Ferrocenyl-1,2-bisketenes: Direct Observation and Reactivity Measurements
Angelica Aguilar-Aguilar; Annette D. Allen; Eduardo Peña Cabrera; Andrei Fedorov; Nanyan Fu; Huda Henry-Riyad; Jörg Leuninger; Ulrich Schmid; Thomas T. Tidwell; Rishi Verma; Journal of Organic Chemistry 70 (2005) 9556–9561; doi:10.1021/jo0515677

data_4020657
_publ_section_title
;
 Ferrocenylketene and Ferrocenyl-1,2-bisketenes:
 Direct Observation and Reactivity Measurements
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9556
_journal_page_last               9561
_journal_paper_doi               10.1021/jo0515677
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H18 Fe2 O2'
_chemical_formula_sum            'C24 H18 Fe2 O2'
_chemical_formula_weight         450.08
_chemical_name_common            Diferrocenylcyclobutenedione
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_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            8
_cell_length_a                   10.3484(3)
_cell_length_b                   12.8430(4)
_cell_length_c                   26.7241(6)
_cell_measurement_temperature    150(1)
_cell_volume                     3551.75(17)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.683
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4020657
Ferrocenylketene and Ferrocenyl-1,2-bisketenes: Direct Observation and Reactivity Measurements
Angelica Aguilar-Aguilar; Annette D. Allen; Eduardo Peña Cabrera; Andrei Fedorov; Nanyan Fu; Huda Henry-Riyad; Jörg Leuninger; Ulrich Schmid; Thomas T. Tidwell; Rishi Verma; Journal of Organic Chemistry 70 (2005) 9556–9561; doi:10.1021/jo0515677

data_4020658
_publ_section_title
;
 Ferrocenylketene and Ferrocenyl-1,2-bisketenes:
 Direct Observation and Reactivity Measurements
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9556
_journal_page_last               9561
_journal_paper_doi               10.1021/jo0515677
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H18 Fe O2 Si'
_chemical_formula_sum            'C17 H18 Fe O2 Si'
_chemical_formula_weight         338.25
_chemical_name_common            Ferrocenyl(trimethylsilyl)cyclobutenedione
_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                 104.83
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.870(1)
_cell_length_b                   20.553(4)
_cell_length_c                   11.365(3)
_cell_measurement_temperature    173(1)
_cell_volume                     1551.3(6)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.448
_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               4020658
Highly Stereoselective Synthesis, Structure, and Application of (E)-9-[2-(Silyl)ethenyl]-9H-carbazoles
Bogdan Marciniec; Mariusz Majchrzak; Wiesław Prukała; Maciej Kubicki; Dariusz Chadyniak; Journal of Organic Chemistry 70 (2005) 8550–8555; doi:10.1021/jo051629t

data_4020659
_publ_section_title
;
 Highly Stereoselective Synthesis, Structure, and Application
 of (E)-9-[2-(Silyl)ethenyl]-9H-carbazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8550
_journal_page_last               8555
_journal_paper_doi               10.1021/jo051629t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C22 H21 N Si'
_chemical_formula_weight         327.49
_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                81.375(8)
_cell_angle_beta                 78.537(13)
_cell_angle_gamma                85.571(13)
_cell_formula_units_Z            2
_cell_length_a                   8.7723(18)
_cell_length_b                   8.8405(8)
_cell_length_c                   11.9797(11)
_cell_measurement_temperature    293(2)
_cell_volume                     899.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.210
_cod_database_code               4020659
Highly Stereoselective Synthesis, Structure, and Application of (E)-9-[2-(Silyl)ethenyl]-9H-carbazoles
Bogdan Marciniec; Mariusz Majchrzak; Wiesław Prukała; Maciej Kubicki; Dariusz Chadyniak; Journal of Organic Chemistry 70 (2005) 8550–8555; doi:10.1021/jo051629t

data_4020660
_publ_section_title
;
 Highly Stereoselective Synthesis, Structure, and Application
 of (E)-9-[2-(Silyl)ethenyl]-9H-carbazoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8550
_journal_page_last               8555
_journal_paper_doi               10.1021/jo051629t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C17 H19 N Si'
_chemical_formula_weight         265.42
_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                 106.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.789(3)
_cell_length_b                   6.0360(10)
_cell_length_c                   18.275(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1567.9(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.124
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020660
Investigation of the Diels-Alder Cycloadditions of 2(H)-1,4-Oxazin-2-ones
Kamyar Afarinkia; Akmal Bahar; Michael J. Bearpark; Yésica García-Ramos; Andrea Ruggiero; Judi Neuss; Maushami Vyas; Journal of Organic Chemistry 70 (2005) 9529–9537; doi:10.1021/jo051646i

data_4020661
_publ_section_title
;
 Investigation of the Diels-Alder Cycloadditions of
 2(H)-1,4-Oxazin-2-ones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9529
_journal_page_last               9537
_journal_paper_doi               10.1021/jo051646i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H13 Cl N2 O2'
_chemical_formula_weight         336.76
_chemical_name_common            arufrct2
_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                 96.706(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0925(2)
_cell_length_b                   12.0434(6)
_cell_length_c                   21.4699(11)
_cell_measurement_temperature    120(2)
_cell_volume                     1564.56(12)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.430
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020661
Investigation of the Diels-Alder Cycloadditions of 2(H)-1,4-Oxazin-2-ones
Kamyar Afarinkia; Akmal Bahar; Michael J. Bearpark; Yésica García-Ramos; Andrea Ruggiero; Judi Neuss; Maushami Vyas; Journal of Organic Chemistry 70 (2005) 9529–9537; doi:10.1021/jo051646i

data_4020662
_publ_section_title
;
 Investigation of the Diels-Alder Cycloadditions of
 2(H)-1,4-Oxazin-2-ones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9529
_journal_page_last               9537
_journal_paper_doi               10.1021/jo051646i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H17 Br Cl N O3'
_chemical_formula_weight         506.77
_chemical_name_common            aru18f2
_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                 99.455(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7087(7)
_cell_length_b                   10.1688(6)
_cell_length_c                   15.6737(9)
_cell_measurement_temperature    120(2)
_cell_volume                     1998.0(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.685
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020662
Nicholas Reactions with Carboxylic Acids for the Synthesis of Macrocyclic Diolides
Kevin M. Shea; Kristina D. Closser; Miriam M. Quintal; Journal of Organic Chemistry 70 (2005) 9088–9091; doi:10.1021/jo051691q

data_4020663
_publ_section_title
;
 Nicholas Reactions with Carboxylic Acids for
 the Synthesis of Macrocyclic Diolides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9088
_journal_page_last               9091
_journal_paper_doi               10.1021/jo051691q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C34 H28 Co4 O16'
_chemical_formula_weight         928.28
_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                 103.8662(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.99870(10)
_cell_length_b                   15.5029(3)
_cell_length_c                   16.5298(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1990.01(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.549
_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               4020663