Porous Magnets Based on Copper‒Octacyanotungsten Containing Noncoordinated Alcohol Molecules
Tsunobuchi, Yoshihide; Hashimoto, Kazuhito; Shiro, Motoo; Hozumi, Toshiya; Ohkoshi, Shin-ichi; Chemistry Letters 36 (2007) 1464–; doi:10.1246/cl.2007.1464

data_8000155
_publ_section_title
;
 Porous Magnets Based on Copper--Octacyanotungsten Containing
 Noncoordinated Alcohol Molecules
;
_journal_issue                   12
_journal_name_full               'Chemistry Letters'
_journal_page_first              1464
_journal_paper_doi               10.1246/cl.2007.1464
_journal_volume                  36
_journal_year                    2007
_chemical_formula_moiety         'C27 H28 Cu3 N20 O7 W2 '
_chemical_formula_sum            'C27 H28 Cu3 N20 O7 W2'
_chemical_formula_weight         1302.99
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.359(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   26.507(7)
_cell_length_b                   14.780(3)
_cell_length_c                   11.512(2)
_cell_measurement_reflns_used    18751
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4280.5(16)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.036
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21337
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    6.893
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2484.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5091
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0192P)^2^+42.2030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                4609
_reflns_number_total             5091
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1464sup1.cif
_cod_data_source_block           '_CuWprm-2-PrOH'
_cod_original_cell_volume        4280.4(17)
_cod_original_formula_sum        'C27 H28 Cu3 N20 O7 W2 '
_cod_database_code               8000155