Two polymorphs of 2-(4-chlorophenyl)-4-methylchromenium perchlorate
Alexander D. Roshal; Artur Sikorski; Vyacheslav N. Baumer; Alexander I. Novikov; Jerzy Błażejowski; Acta Crystallographica Section C 63 (2007) o626–o630; doi:10.1107/S0108270107039558

data_2016258
_publ_section_title
;
 Two polymorphs of 2-(4-chlorophenyl)-4-methylchromenium perchlorate
;
_journal_coeditor_code           GZ3073
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o626
_journal_page_last               o630
_journal_paper_doi               10.1107/S0108270107039558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H12 Cl O + , Cl O4 -'
_chemical_formula_moiety         'C16 H12 Cl O + , Cl O4 -'
_chemical_formula_sum            'C16 H12 Cl2 O5'
_chemical_formula_weight         355.16
_chemical_name_systematic
;
2-(4-chlorophenyl)-4-methylchromenium perchlorate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.292(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0631(15)
_cell_length_b                   11.873(3)
_cell_length_c                   16.487(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.53
_cell_volume                     1575.7(5)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2957
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.757
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0849P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                1814
_reflns_number_total             2748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3073.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        1575.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016258
_cod_database_fobs_code          2016258