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_4327554
_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 H12 Br5 Cl2 Cu N2'
_chemical_formula_weight         718.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.461(18)
_cell_angle_beta                 86.00(3)
_cell_angle_gamma                89.22(2)
_cell_formula_units_Z            4
_cell_length_a                   8.217(2)
_cell_length_b                   14.496(4)
_cell_length_c                   16.993(4)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.23
_cell_volume                     1971.0(9)
_computing_cell_refinement       'BRUKER SAINT, v 4.045 (Bruker, 1997)'
_computing_data_collection       'BRUKER SMART, v 4.045 (Bruker, 1997)'
_computing_data_reduction        'BRUKER SAINT, v 4.045 (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 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi abd 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.44
_diffrn_standards_interval_time  'beginning and end'
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    11.511
_exptl_absorpt_correction_T_max  .562
_exptl_absorpt_correction_T_min  .190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS and XABS2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       platelets
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                3276
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006992B_2.cif
_cod_data_source_block           236sad1
_cod_database_code               4327554