Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium bromide dichloromethane hemisolvate hemihydrate
Mankaev, Badma N.; Zaitsev, Kirill V.; Karlov, Sergey S.; Egorov, Mikhail P.; Churakov, Andrei V.; Acta Crystallographica Section E 71 (2015) o953–o954; doi:10.1107/S2056989015021386

data_2241326
_publ_section_title
;
 Crystal structure of 2,6-bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium
 bromide dichloromethane hemisolvate hemihydrate
;
_journal_coeditor_code           ZS2352
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o953
_journal_page_last               o954
_journal_paper_doi               10.1107/S2056989015021386
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C25 H22 N O2 +, 2Br -, C H2 Cl2, H2 O'
_chemical_formula_moiety         'C25 H22 N O2 +, Br-, 0.5(C H2 Cl2), 0.5(H2 O)'
_chemical_formula_sum            'C25.5 H24 Br Cl N O2.5'
_chemical_formula_weight         499.81
_chemical_name_systematic
;
2,6-Bis(2-hydroxy-5-methylphenyl)-4-phenylpyridinium
bromide dichloromethane hemisolvate hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.5770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7890(12)
_cell_length_b                   17.5387(14)
_cell_length_c                   19.0163(15)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.289
_cell_measurement_theta_min      2.225
_cell_volume                     4554.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34435
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.8291
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.918
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+10.5059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                6350
_reflns_number_total             8482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2352sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241326
_cod_database_fobs_code          2241326