Synthesis and Crystal Structure of [C6H4OCH3NH3]2BiCl5
Hrizi, Chakib; Chaabouni, Slaheddine; X-ray Structure Analysis Online 26 (2010) 3–; doi:10.2116/xraystruct.26.3

data_1549662
_publ_section_title
;
 Synthesis and Crystal Structure of [C6H4OCH3NH3]2BiCl5
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_paper_doi               10.2116/xraystruct.26.3
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         '2(C7 H10 N O), Bi Cl5'
_chemical_formula_sum            'C14 H20 Bi Cl5 N2 O2'
_chemical_formula_weight         634.55
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 83.520(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.318(5)
_cell_length_b                   21.486(5)
_cell_length_c                   8.001(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2104.1(16)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6267
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.024
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.846
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2942
_reflns_number_total             3695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            26_3_1.cif
_cod_data_source_block           new
_cod_depositor_comments          'Fixing author names.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1549662