4,4'-Isopropylidenediphenyl bis(chloroformate)
Bryant Jr, Garold L.; King Jr, Joseph A.; Acta Crystallographica Section C 50 (1994) 1106–1108; doi:10.1107/S0108270193011084

data_2009855
_publ_section_title
;
 4,4'-Isopropylidenediphenyl bis(chloroformate)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1106
_journal_page_last               1108
_journal_paper_doi               10.1107/S0108270193011084
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C17 H14 Cl2 O4'
_chemical_formula_sum            'C17 H14 Cl2 O4'
_chemical_formula_weight         353.2
_chemical_name_common            'Bisphenol A Bischloroformate (BPA BCF)'
_chemical_name_systematic
;
4,4'-Isopropylidenediphenyl bischloroformate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                94.45(5)
_cell_angle_beta                 105.43(2)
_cell_angle_gamma                96.17(2)
_cell_formula_units_Z            2
_cell_length_a                   8.260(2)
_cell_length_b                   8.394(2)
_cell_length_c                   12.045(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    176
_cell_measurement_theta_max      44.6
_cell_measurement_theta_min      15.3
_cell_volume                     795.4(3)
_computing_cell_refinement       'Shelxtl-Plus (Sheldrick, 1988)'
_computing_data_collection       'Siemens R3m/V software'
_computing_data_reduction        Shelxtl-Plus
_computing_molecular_graphics    Shelxtl-Plus
_computing_publication_material  Shelxtl-Plus
_computing_structure_refinement  Shelxtl-Plus
_computing_structure_solution    Shelxtl-Plus
_diffrn_ambient_temperature      176
_diffrn_measurement_device       'Siemens R3m/V upgrade of Nicolet P3F'
_diffrn_measurement_method       Wycoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .1029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2346
_diffrn_reflns_theta_max         55
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.89
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       needles
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.76
_refine_ls_goodness_of_fit_obs   5.91
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2034
_refine_ls_R_factor_all          .0611
_refine_ls_R_factor_obs          .0588
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0648
_refine_ls_wR_factor_obs         .0648
_reflns_number_observed          2034
_reflns_number_total             2166
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cr1085.cif
_cod_data_source_block           JOE6
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'P -1' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-05

 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 23 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0F^2^]' 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) +
0.0F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        795.3
_cod_database_code               2009855