Bis(4-chlorophenyl)(5-pyrimidinyl)methanol
Caruso, Francesco; Rossi, Miriam; Acta Crystallographica Section C 54 (1998) 1668–1670; doi:10.1107/S0108270198003485

data_2007868
_publ_section_title
;
 Bis(4-chlorophenyl)(5-pyrimidinyl)methanol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1668
_journal_page_last               1670
_journal_paper_doi               10.1107/S0108270198003485
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H12 Cl2 N2 O'
_chemical_formula_sum            'C17 H12 Cl2 N2 O'
_chemical_formula_weight         331.20
_chemical_name_systematic
' \alpha, \alpha-bis(4-chlorophenyl)-5-pyrimidinemethanol'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 98.759(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5872(6)
_cell_length_b                   16.060(2)
_cell_length_c                   14.8760(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      36.9
_cell_volume                     1555.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'VIEW (Carrell, 1976)'
_computing_publication_material  CAOS
_computing_structure_refinement  'CAOS (Camalli & Spagna, 1994)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         '12Kw rotating anode generator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2952
_diffrn_reflns_reduction_process 'TEXSAN (Molecular Structure Corp. 1985)'
_diffrn_reflns_theta_max         62
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type
'\y scan (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .429
_refine_diff_density_min         -.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_hydrogen_treatment    'H atoms rigid to parent C atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2000
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         .04
_refine_ls_shift/esd_mean        .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/(0.02726 + 0.08651F~o~ + 0.00329F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_obs         0.098
_reflns_number_observed          2000
_reflns_number_total             2561
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sx1057.cif
_cod_data_source_block           sx1057
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

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/(0.02726 + 0.08651F~o~ +
0.00329F~o~^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(0.02726 + 0.08651F~o~ + 0.00329F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1555.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007868