Halogen-bonded assembly of hybrid inorganic/organic 3D-networks from dibromocuprate salts and tetrabromomethane
Rosokha, Sergiy V.; Lu, Jianjiang; Rosokha, Tetyana Y.; Kochi, Jay K.; Chemical Communications (Cambridge, United Kingdom)  (2007) 3383–3385; doi:10.1039/b705882a

data_7102078
_publ_section_title
;
 Halogen-bonded assembly of hybrid inorganic/organic 3D-networks from
 dibromocuprate salts and tetrabromomethane
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   32
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3383
_journal_page_last               3385
_journal_paper_doi               10.1039/b705882a
_journal_year                    2007
_chemical_formula_moiety         'C12 H28 N, C Br4, Br2 Cu'
_chemical_formula_sum            'C13 H28 Br6 Cu N'
_chemical_formula_weight         741.36
_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                92.04(6)
_cell_angle_beta                 103.73(7)
_cell_angle_gamma                97.26(5)
_cell_formula_units_Z            2
_cell_length_a                   8.298(14)
_cell_length_b                   10.536(16)
_cell_length_c                   13.75(3)
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.55
_cell_volume                     1156(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT & SADABS (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'SHELXL, XCIF (Bruker, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'omega-scan, full sphere'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18040
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.308
_exptl_absorpt_correction_T_max  0.2649
_exptl_absorpt_correction_T_min  0.1899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4806
_reflns_number_total             6814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705882a.txt
_cod_data_source_block           I
_cod_database_code               7102078