Metallic coordination supramolecule, [Cu(i)Cl0.2Br1.3(pyra-TTF)0.5+]
Ichikawa, Shun; Takahashi, Kazuyuki; Matsuda, Masaki; Tajima, Hiroyuki; Mori, Hatsumi; Journal of Materials Chemistry 20 (2010) 10130–; doi:10.1039/c0jm01318h

data_7212930
_publ_section_title
;
 Metallic coordination supramolecule, [Cu(i)Cl0.2Br1.3(pyra-TTF)0.5+]
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10130
_journal_paper_doi               10.1039/c0jm01318h
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         'C16 H8 Br2.54 Cl0.46 Cu2 N4 S8 '
_chemical_formula_sum            'C16 H8 Br2.54 Cl0.46 Cu2 N4 S8'
_chemical_formula_weight         859.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-10-11
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                106.62(2)
_cell_angle_beta                 93.65(2)
_cell_angle_gamma                66.583(13)
_cell_formula_units_Z            2
_cell_length_a                   11.508(7)
_cell_length_b                   13.522(7)
_cell_length_c                   8.643(5)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1180.7(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9120
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.889
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             829.44
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         10.70
_refine_diff_density_min         -8.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.716
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4161
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4161
_reflns_number_total             5140
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0jm01318h.txt
_cod_data_source_block           '__090630'
_cod_original_formula_sum        'C16 H8 Br2.54 Cl0.46 Cu2 N4 S8 '
_cod_database_code               7212930