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_4501346
_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         'C46 H22 Cl6 Cu3 N22 O6 W2'
_chemical_formula_sum            'C46 H22 Cl6 Cu3 N22 O6 W2'
_chemical_formula_weight         1749.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0170(2)
_cell_length_b                   20.5075(4)
_cell_length_c                   15.8952(4)
_cell_measurement_reflns_used    25187
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     3249.23(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30894
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  0.7616
_exptl_absorpt_correction_T_min  0.3269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     25
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.4013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                6392
_reflns_number_total             7410
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg2011265_si_003.cif
_cod_data_source_block           110509_CuW3Clpy
_cod_original_cell_volume        3249.24(13)
_cod_database_code               4501346