1-Chloro-1,2,2-triphenylethene, C~20~H~15~Cl
Herdtweck, Eberhardt; Ziche, Wolfgang; Auner, Norbert; Acta Crystallographica Section C 50 (1994) 81–83; doi:10.1107/S0108270193007115

data_2009391
_publ_contact_author
;
Dr. E. Herdtweck
Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen
Lichtenbergstrasse 4
W-8046 Garching
Germany
;
_publ_section_title
;
 1-Chloro-1,2,2-triphenylethene, C~20~H~15~Cl
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              81
_journal_page_last               83
_journal_paper_doi               10.1107/S0108270193007115
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H15 Cl'
_chemical_formula_sum            'C20 H15 Cl'
_chemical_formula_weight         290.8
_chemical_melting_point          453
_chemical_name_systematic
;
1-chloro-1,2,2-triphenylethene
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'PLATON TABLE ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.063(2)
_cell_length_b                   18.205(2)
_cell_length_c                   18.6810(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      17.5
_cell_volume                     3082.2(8)
_computing_cell_refinement
'CAD-4 software; SET4-CELDIM (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1988)'
_computing_data_reduction
;STRUXIII (Schmidt, Birkhahn, Massa, Kiprof & Herdtweck, 1987); SDP (Frenz,
 1988)
;
_computing_publication_material  'PLATON92 (Spek, 1990)'
_computing_structure_refinement  SDP
_computing_structure_solution
;MULTAN11/82 (Main, Fiske, Hull, Lessinger, Germain, Declercq, & Woolfson,
 1982)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            3084
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        1.3
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_diffrn_standards_number         3
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.50
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_exptl_crystal_size_min          0.50
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_refine_diff_density_min         -.29
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   3.154
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_refine_ls_R_factor_obs          .055
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_refine_ls_wR_factor_obs         .035
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_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3082.2(7)
_cod_database_code               2009391