Structure of the mixed crystal (S)-(6-(bromo/chloro)-2-methoxy-2,6-dihydroquinolin-3-yl)(phenyl)methanol, C17H14Br0.5Cl0.5NO2
Geng, Yi-Ding; Gong, Yi-Xia; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 43–44; doi:10.1515/ncrs-2020-0447

data_8104877
_publ_section_title
;
 Structure of the mixed crystal
 (S)-(6-(bromo/chloro)-2-methoxy-2,6-dihydroquinolin-3-yl)(phenyl)methanol,
 C17H14Br0.5Cl0.5NO2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_page_last               44
_journal_paper_doi               10.1515/ncrs-2020-0447
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C17 H14 Br0.5 Cl0.5 N O2'
_chemical_formula_sum            'C17 H14 Br0.5 Cl0.5 N O2'
_chemical_formula_weight         321.97
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 104.8900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7324(5)
_cell_length_b                   7.4663(3)
_cell_length_c                   17.2211(8)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.42
_cell_volume                     1457.87(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    1.544
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2002
_reflns_number_total             2657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0447_suppl.cif
_cod_data_source_block           d3
_cod_original_formula_sum        'C17 H14 Br0.50 Cl0.50 N O2'
_cod_database_code               8104877
_shelx_estimated_absorpt_t_max   0.769
_shelx_estimated_absorpt_t_min   0.728
_olex2_refinement_description
;
1. Shared sites
{Cl1, Br1}
2. Others
 Fixed Sof: Br1(0.5) Cl1(0.5)
 Fixed Uiso: H2(0.062) H3(0.056) H6(0.055) H7(0.045) H10A(0.085) H10B(0.085)
 H10C(0.085) H13(0.055) H14(0.073) H15(0.072) H16(0.065) H17(0.05)
 Fixed X: H2(1.2426) H3(1.0408) H6(1.2216) H7(1.0204) H10A(0.6824)
 H10B(0.5654) H10C(0.6614) H13(0.5577) H14(0.4681) H15(0.5782) H16(0.7801)
 H17(0.871)
 Fixed Y: H2(1.3173) H3(1.3414) H6(0.7923) H7(0.6507) H10A(1.1872)
 H10B(1.1172) H10C(1.2103) H13(0.6358) H14(0.5431) H15(0.4247) H16(0.4045)
 H17(0.499)
 Fixed Z: H2(0.1761) H3(0.1379) H6(0.126) H7(0.0763) H10A(0.0987) H10B(0.0404)
 H10C(0.0056) H13(0.0415) H14(0.1392) H15(0.2578) H16(0.2808) H17(0.1844)
;