Crystal structure of 4-chloro-2-methyl-6-(4-(trifluoromethoxy)phenyl)pyrimidine, C12H8ClF3N2O
Bertrand, Jean-Luc; Salas, Cristian O.; Brito, Iván; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 127–128; doi:10.1515/ncrs-2017-0215

data_8106071
_publ_section_title
;
 Crystal structure of
 4-chloro-2-methyl-6-(4-(trifluoromethoxy)phenyl)pyrimidine, C12H8ClF3N2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              127
_journal_page_last               128
_journal_paper_doi               10.1515/ncrs-2017-0215
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C12 H8 Cl F3 N2 O'
_chemical_formula_sum            'C12 H8 Cl F3 N2 O'
_chemical_formula_weight         288.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-07-17 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.280(6)
_cell_length_b                   23.280(6)
_cell_length_c                   4.7191(15)
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      58.855
_cell_measurement_theta_min      5.374
_cell_volume                     2557.6(12)
_computing_cell_refinement
'Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin,USA (2016)[5]'
_computing_data_collection
'Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin,USA (2016)[5]'
_computing_data_reduction
'Bruker. APEX3, SAINT Bruker AXS Inc., Madison, Wisconsin,USA (2016)[5]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[7]'
_computing_publication_material  'PLATON (Spek, 2003) [8]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [6]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)[6] '
_diffrn_ambient_temperature      296.33
_diffrn_measured_fraction_theta_full 0.761
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker D8-Venture I\mS'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.761
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2940
_diffrn_reflns_point_group_measured_fraction_full 0.650
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.855
_diffrn_reflns_theta_min         5.374
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.84
_exptl_transmission_factor_min   0.69
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.7089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.507
_reflns_Friedel_fraction_full    0.504
_reflns_Friedel_fraction_max     0.644
_reflns_number_gt                931
_reflns_number_total             1505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0215_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2557.6(15)
_cod_database_code               8106071
_reflns_friedel_fraction
;
is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1B(0.179) H1C(0.179) H1A(0.179) H4(0.106) H7(0.136) H8(0.144)
 H10(0.154) H11(0.133)
 Fixed X: H1B(0.7858) H1C(0.7408) H1A(0.7639) H4(0.5892) H7(0.7171) H8(0.7094)
 H10(0.5725) H11(0.5803)
 Fixed Y: H1B(0.5288) H1C(0.4925) H1A(0.5505) H4(0.6362) H7(0.7125) H8(0.8085)
 H10(0.8215) H11(0.7242)
 Fixed Z: H1B(0.7792) H1C(0.9496) H1A(1.0746) H4(0.4043) H7(1.0222) H8(1.1275)
 H10(0.6178) H11(0.5103)
;
_olex2_submission_special_instructions 'No special instructions were received'