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_7212929
_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         'C8 H4 Br1.31 Cl0.19 Cu N2 S4 '
_chemical_formula_sum            'C8 H4 Br1.31 Cl0.19 Cu N2 S4'
_chemical_formula_weight         431.33
_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             2009-06-04
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.170(14)
_cell_angle_beta                 105.226(9)
_cell_angle_gamma                84.984(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4390(7)
_cell_length_b                   11.964(2)
_cell_length_c                   7.0620(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.2
_cell_volume                     604.00(16)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_diffrn_ambient_temperature      298.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3784
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.858
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416.16
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2500
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0041
_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         0.0436
_reflns_number_gt                2500
_reflns_number_total             3520
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0jm01318h.txt
_cod_data_source_block           '_Cytidine_(Rigaku_Master_f'
_cod_original_cell_volume        603.98(15)
_cod_original_formula_sum        'C8 H4 Br1.31 Cl0.19 Cu N2 S4 '
_cod_database_code               7212929