Orthorhombic and Triclinic Forms of 2-Chloro-5-<i>p</i>-toluoylamino-<i>N</i>-<i>p</i>-tolyl-4-<i>p</i>-tolylamino-6-pyrimidinecarboxamide and 2-Chloro-5-(<i>p</i>-chlorobenzoylamino)-<i>N</i>-<i>p</i>-tolyl-4-<i>p</i>-tolylamino-6-pyrimidinecarboxamide
Mazurek, J.; Lis, T.; Jasztold-Howorko, R.; Acta Crystallographica Section C 52 (1996) 2106–2111; doi:10.1107/S0108270196005616

data_2005222
_publ_section_title
;Orthorhombic and Triclinic Forms of
 2-Chloro-5-<i>p</i>-toluoylamino-<i>N</i>-<i>p</i>-tolyl-4-<i>p</i>-tolylamino-6-pyrimidinecarboxamide
 and
 2-Chloro-5-(<i>p</i>-chlorobenzoylamino)-<i>N</i>-<i>p</i>-tolyl-4-<i>p</i>-tolylamino-6-pyrimidinecarboxamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2106
_journal_page_last               2111
_journal_paper_doi               10.1107/S0108270196005616
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C27 H24 Cl N5 O2'
_chemical_formula_sum            'C27 H24 Cl N5 O2'
_chemical_formula_weight         485.96
_chemical_name_common
;
N-p-Tolyl-2-chloro-5-p-toluylamino-4-p-tolylamino-6-pyrimidinecarboxyamide
;
_chemical_name_systematic
;
N-p-Tolyl-2-chloro-5-p-toluylamino-4-p-tolylamino-6-pyrimidinecarboxyamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                101.34(4)
_cell_angle_beta                 94.75(3)
_cell_angle_gamma                91.20(3)
_cell_formula_units_Z            2
_cell_length_a                   7.375(2)
_cell_length_b                   11.888(6)
_cell_length_c                   14.103(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     1207.3(9)
_computing_cell_refinement       KM4
_computing_data_collection       'KM4 (Kuma Diffraction, 1987)'
_computing_data_reduction        KM4
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5168
_diffrn_reflns_theta_max         80
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      1.33
_exptl_crystal_density_method    'flotation in acetone/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         0.11
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.072P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1083
_refine_ls_wR_factor_obs         0.1083
_reflns_number_observed          3165
_reflns_number_total             4649
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1069.cif
_cod_data_source_block           Ia
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.072P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.072P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1207.2(9)
_cod_database_code               2005222