Crystal structure of 7,7'-[(pyridin-2-yl)methylene]bis(5-chloroquinolin-8-ol)
Kashiwagi, Yukiyasu; Kubono, Koji; Tamai, Toshiyuki; Acta Crystallographica Section E 76 (2020) 1271–1274; doi:10.1107/S2056989020009317

data_2243488
_publ_section_title
;
 Crystal structure of
 7,7'-[(pyridin-2-yl)methylene]bis(5-chloroquinolin-8-ol)
;
_journal_coeditor_code           IS5545
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1271
_journal_page_last               1274
_journal_paper_doi               10.1107/S2056989020009317
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C24 H15 Cl2 N3 O2'
_chemical_formula_moiety         'C24 H15 Cl2 N3 O2'
_chemical_formula_sum            'C24 H15 Cl2 N3 O2'
_chemical_formula_weight         448.31
_chemical_name_systematic
;
7,7'-[(pyridin-2-yl)methylene]bis(5-chloroquinolin-8-ol)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.111(7)
_cell_angle_beta                 92.087(7)
_cell_angle_gamma                113.161(8)
_cell_formula_units_Z            2
_cell_length_a                   8.7077(8)
_cell_length_b                   10.4281(10)
_cell_length_c                   12.1329(11)
_cell_measurement_reflns_used    7587
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     986.22(17)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9484
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         3.070
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             460.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.5720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3536
_reflns_number_total             4475
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5545sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        986.23(17)
_cod_database_code               2243488
_cod_database_fobs_code          2243488
_shelx_hkl_checksum              84871
_shelx_res_checksum              20703