Cesium Cyano-Bridged CoII‒MV(M = Mo and W) Layered Frameworks Exhibiting High Thermal Durability and Metamagnetism
Nakabayashi, Koji; Chorazy, Szymon; Takahashi, Daisuke; Kinoshita, Takaaki; Sieklucka, Barbara; Ohkoshi, Shin-ichi; Crystal Growth & Design 14 (2014) 6093–; doi:10.1021/cg501250p

data_4512101
_publ_section_title
;
 Cesium Cyano-Bridged CoII--MV(M = Mo and W) Layered Frameworks Exhibiting
 High Thermal Durability and Metamagnetism
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6093
_journal_paper_doi               10.1021/cg501250p
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 Cl3 Co Cs4 Mo N8'
_chemical_formula_weight         1001.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3300(19)
_cell_length_b                   13.642(3)
_cell_length_c                   16.734(3)
_cell_measurement_temperature    90(2)
_cell_volume                     2118.5(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    PYMOL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44762
_diffrn_reflns_theta_full        32.38
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  0.6198
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.482
_refine_diff_density_min         -3.534
_refine_diff_density_rms         0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         8314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                6602
_reflns_number_total             8314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501250p_si_002.cif
_cod_data_source_block           CsCoMo
_cod_depositor_comments
'Adding full bibliography for 4512101--4512102.cif.'
_cod_database_code               4512101