LMucko/crystallography-open-database huggingface dataset:
Syntheses, characterization, and photoluminescence of isostructural Mn, Co, and Zn MOFs having a diamondoid structure with large tetrahedral cages and high thermal stability
Hong-Cai Zhou.; Yanxiong Ke.; Shengqian Ma.; Tracy M. Petersen; Daofeng Sun; Chemical Communications  (2005) –; doi:10.1039/b502007g

data_7100464
_publ_section_title
;
Syntheses, characterization, and photoluminescence of
isostructural Mn, Co, and Zn MOFs having a diamondoid structure with
large tetrahedral cages and high thermal stability
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502007g
_journal_year                    2005
_chemical_formula_moiety
'Co6 O 2(C24 H12 N3 O6) 2(C24 H13 N3 O6) 1.5(H2O)'
_chemical_formula_sum            'C96 H53 Co6 N12 O26.5'
_chemical_formula_weight         2152.08
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7202(5)
_cell_length_b                   25.7202(5)
_cell_length_c                   25.7202(5)
_cell_measurement_temperature    213(2)
_cell_volume                     17014.6(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.680
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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      'F d -3'
_cod_original_formula_sum        'C96 H53 Co6 N12 O26.50'
_cod_database_code               7100464
Syntheses, characterization, and photoluminescence of isostructural Mn, Co, and Zn MOFs having a diamondoid structure with large tetrahedral cages and high thermal stability
Hong-Cai Zhou.; Yanxiong Ke.; Shengqian Ma.; Tracy M. Petersen; Daofeng Sun; Chemical Communications  (2005) –; doi:10.1039/b502007g

data_7100465
_publ_section_title
;
Syntheses, characterization, and photoluminescence of
isostructural Mn, Co, and Zn MOFs having a diamondoid structure with
large tetrahedral cages and high thermal stability
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502007g
_journal_year                    2005
_chemical_formula_moiety
'Mn6 O 2(C24 H12 N3 O6) 2(C24 H13 N3 O6) 2.5(H2 O)'
_chemical_formula_sum            'C96 H55 Mn6 N12 O27.5'
_chemical_formula_weight         2146.16
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.764(6)
_cell_length_b                   25.764(6)
_cell_length_c                   25.764(6)
_cell_measurement_temperature    213(2)
_cell_volume                     17102(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Fd-3
_cod_original_formula_sum        'C96 H55 Mn6 N12 O27.50'
_cod_database_code               7100465
Syntheses, characterization, and photoluminescence of isostructural Mn, Co, and Zn MOFs having a diamondoid structure with large tetrahedral cages and high thermal stability
Hong-Cai Zhou.; Yanxiong Ke.; Shengqian Ma.; Tracy M. Petersen; Daofeng Sun; Chemical Communications  (2005) –; doi:10.1039/b502007g

data_7100466
_publ_section_title
;
Syntheses, characterization, and photoluminescence of
isostructural Mn, Co, and Zn MOFs having a diamondoid structure with
large tetrahedral cages and high thermal stability
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502007g
_journal_year                    2005
_chemical_formula_moiety
'Zn6 O 2(C24 H12 N3 O6) 2(C24 H13 N3 O6) 2(H2O)'
_chemical_formula_sum            'C96 H54 N12 O27 Zn6'
_chemical_formula_weight         2199.73
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6887(3)
_cell_length_b                   25.6887(3)
_cell_length_c                   25.6887(3)
_cell_measurement_temperature    213(2)
_cell_volume                     16952.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               7100466
Tetraalkynyl calix[4]arenes with advanced NLO properties
Hennrich, Gunther; Murillo, Teresa; Pados, Pilar; Kai, Song; Asselberghs, Inge; Clays, Koen; Persoons, Andre; Benet-Buchholz, Jordi; de Mendoza, Javier; Chemical Communications  (2005) –; doi:10.1039/b502045j

data_7100467
_publ_section_title
;
Tetraalkynyl calix[4]arenes with advanced NLO properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502045j
_journal_year                    2005
_chemical_formula_sum            'C89.5 H80 N4 O12'
_chemical_formula_weight         1403.58
_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                 108.879(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.410(3)
_cell_length_b                   17.1574(19)
_cell_length_c                   31.210(4)
_cell_measurement_temperature    100(2)
_cell_volume                     14902(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.251
_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_original_formula_sum        'C89.50 H80 N4 O12'
_cod_database_code               7100467
Rhodium Catalyzed Three-Component Reaction of Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
Wenhao Hu; Zhi Yong Chen; Hui Liu; Chong Dao Lu; Ai-Qiao Mi; Chemical Communications  (2005) –; doi:10.1039/b502093j

data_7100468
_publ_section_title
;
Rhodium Catalyzed Three-Component Reaction of
Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502093j
_journal_year                    2005
_chemical_formula_sum            'C18 H16 O4'
_chemical_formula_weight         296.31
_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                 94.189(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8668(12)
_cell_length_b                   8.7122(12)
_cell_length_c                   19.668(3)
_cell_measurement_temperature    294(2)
_cell_volume                     1515.3(4)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.299
_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               7100468
Rhodium Catalyzed Three-Component Reaction of Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
Wenhao Hu; Zhi Yong Chen; Hui Liu; Chong Dao Lu; Ai-Qiao Mi; Chemical Communications  (2005) –; doi:10.1039/b502093j

data_7100469
_publ_section_title
;
Rhodium Catalyzed Three-Component Reaction of
Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502093j
_journal_year                    2005
_chemical_formula_sum            'C19 H21 N O6'
_chemical_formula_weight         359.37
_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                 91.999(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.289(2)
_cell_length_b                   8.1727(12)
_cell_length_c                   16.588(3)
_cell_measurement_temperature    294(2)
_cell_volume                     1800.4(5)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.326
_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               7100469
Rhodium Catalyzed Three-Component Reaction of Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
Wenhao Hu; Zhi Yong Chen; Hui Liu; Chong Dao Lu; Ai-Qiao Mi; Chemical Communications  (2005) –; doi:10.1039/b502150b

data_7100470
_publ_section_title
;
Rhodium Catalyzed Three-Component Reaction of
Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502150b
_journal_year                    2005
_chemical_formula_moiety         'C15 H27 N3 O5 Os'
_chemical_formula_sum            'C15 H27 N3 O5 Os'
_chemical_formula_weight         519.60
_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                 99.432(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8391(2)
_cell_length_b                   14.8658(2)
_cell_length_c                   11.5981(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1843.56(5)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7100470
Rhodium Catalyzed Three-Component Reaction of Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
Wenhao Hu; Zhi Yong Chen; Hui Liu; Chong Dao Lu; Ai-Qiao Mi; Chemical Communications  (2005) –; doi:10.1039/b502324f

data_7100471
_publ_section_title
;
Rhodium Catalyzed Three-Component Reaction of
Diazoacetates, Titanium(IV) Alkoxides and Aldehydes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502324f
_journal_year                    2005
_chemical_formula_sum            'C10 H6 I N O3'
_chemical_formula_weight         315.06
_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                84.927(1)
_cell_angle_beta                 83.749(1)
_cell_angle_gamma                88.385(1)
_cell_formula_units_Z            8
_cell_length_a                   8.2679(1)
_cell_length_b                   11.0675(1)
_cell_length_c                   22.2477(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2015.39(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    2.077
_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               7100471
Cyclic boronium and borenium cations derived from borabenzene-pyridine complexes.
I. Ghesner; W.E. Piers; M. Parvez; R. McDonald; Chemical Communications  (2005) –; doi:10.1039/b502448j

data_7100472
_publ_section_title
;
Cyclic boronium and borenium cations derived from
borabenzene-pyridine complexes.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502448j
_journal_year                    2005
_chemical_formula_moiety         'C15 H16 B N2, C H2 Cl2, Cl'
_chemical_formula_sum            'C16 H18 B Cl3 N2'
_chemical_formula_weight         355.48
_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                 93.264(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4732(13)
_cell_length_b                   13.5673(17)
_cell_length_c                   12.5002(16)
_cell_measurement_temperature    193(2)
_cell_volume                     1773.3(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.332
_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               7100472
; Chemical Communications  (2005) –; doi:10.1039/b502448j

data_7100473
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502448j
_journal_year                    2005
_chemical_formula_sum            'C11 H13 B Cl N'
_chemical_formula_weight         205.48
_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                   6.967(3)
_cell_length_b                   11.280(6)
_cell_length_c                   13.635(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1071.5(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.274
_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               7100473
Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
Archan Dey; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b502516h

data_7100474
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C13 H13 N O2'
_chemical_formula_sum            'C13 H13 N O2'
_chemical_formula_weight         215.24
_chemical_melting_point          352
_chemical_name_common            4-(4-methoxyphenoxy)aniline
_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                 94.077(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5729(5)
_cell_length_b                   5.4503(4)
_cell_length_c                   13.4175(9)
_cell_measurement_temperature    120(2)
_cell_volume                     552.40(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      .
_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               7100474
Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
Archan Dey; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b502516h

data_7100475
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C12 H9 N O4'
_chemical_formula_sum            'C12 H9 N O4'
_chemical_formula_weight         231.20
_chemical_melting_point          446
_chemical_name_common            4-(4-nitrophenoxy)-phenol
_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                 94.891(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2437(17)
_cell_length_b                   5.3306(8)
_cell_length_c                   17.601(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1051.1(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.461
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100475
Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
Archan Dey; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b502516h

data_7100476
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C13 H11 N O4'
_chemical_formula_sum            'C13 H11 N O4'
_chemical_formula_weight         245.23
_chemical_melting_point          383
_chemical_name_common            1-(4-methoxyphenoxy)-4-nitrobenzene
_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                 101.4310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3992(3)
_cell_length_b                   7.4839(2)
_cell_length_c                   12.2812(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1117.02(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.458
_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               7100476
Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
Archan Dey; Gautam R. Desiraju; Chemical Communications  (2005) –; doi:10.1039/b502516h

data_7100477
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C12 H8 I N O3'
_chemical_formula_sum            'C12 H8 I N O3'
_chemical_formula_weight         341.09
_chemical_melting_point          338
_chemical_name_common            '4-Iodo-4'-nitrodiphenyl ether'
_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                 117.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.547(14)
_cell_length_b                   28.28(4)
_cell_length_c                   10.080(14)
_cell_measurement_temperature    243(2)
_cell_volume                     2424(6)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.869
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100477