Bromination of the 3-Chloroanilinium Cation: Structure of a Novel Two-Dimensional Copper(I) Bromide Lattice Prepared via In-Situ Redox Processes
Roger D. Willett; Inorganic Chemistry 40 (2001) 966–971; doi:10.1021/ic000699+

data_4327553
_publ_section_title
;
 Bromination of the 3-Chloroanilinium Cation: Structure of a Novel
 Two-Dimensional Copper(I) Bromide Lattice Prepared via In-Situ Redox
 Processes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              966
_journal_page_last               971
_journal_paper_doi               10.1021/ic000699+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H14 Br3 Cl2 Cu N2'
_chemical_formula_weight         560.42
_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                90.00
_cell_angle_beta                 108.548(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.520(4)
_cell_length_b                   8.4238(13)
_cell_length_c                   10.502(4)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.04
_cell_volume                     882.3(5)
_computing_cell_refinement       'BRUKER SAINT v. 4.035 (Bruker, 1997)'
_computing_data_collection       'BRUKER SMART v. 4.045 (Bruker, 1997)'
_computing_data_reduction        'BRUKER SAINT v. 4.035 (Bruker, 1997)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0.872
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3738
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_time  'beginning and end'
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    8.324
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       'multifaceted crystals'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.9032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1118
_reflns_number_total             1262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006992B_1.cif
_cod_data_source_block           p21c-a
_cod_database_code               4327553