High Thermal Durability of Water-Free Copper-Octacyanotungsten-Based Magnets Containing Halogen Bonds
Tsunobuchi, Yoshihide; Kaneko, Souhei; Nakabayashi, Koji; Ohkoshi, Shin-ichi; Crystal Growth & Design 11 (2011) 5561–; doi:10.1021/cg2011265

data_4501345
_publ_section_title
;
 High Thermal Durability of Water-Free Copper-Octacyanotungsten-Based
 Magnets Containing Halogen Bonds
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5561
_journal_paper_doi               10.1021/cg2011265
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C56 H32 Br8 Cu3 N24 W2 '
_chemical_formula_sum            'C56 H32 Br8 Cu3 N24 W2'
_chemical_formula_weight         2238.60
_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'
_cell_angle_alpha                81.6600(7)
_cell_angle_beta                 82.6040(8)
_cell_angle_gamma                64.6160(7)
_cell_formula_units_Z            1
_cell_length_a                   10.1695(3)
_cell_length_b                   11.7943(3)
_cell_length_c                   16.2736(4)
_cell_measurement_reflns_used    14784
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1739.95(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17082
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    8.861
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1051.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.15
_refine_diff_density_min         -2.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7888
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+1.0127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6855
_reflns_number_total             7888
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg2011265_si_002.cif
_cod_data_source_block           '_110114_CuW3Brpy'
_cod_original_formula_sum        'C56 H32 Br8 Cu3 N24 W2 '
_cod_database_code               4501345