Three Dimensional Porous Hofmann Clathrate [MIIPtII(CN)4]∞(M = Co, Ni) Synthesized by Using Postsynthetic Reductive Elimination
Okamura, Takuro; Wu, Bin; Iguchi, Hiroaki; Breedlove, Brian K.; Yamashita, Masahiro; Kosaka, Wataru; Miyasaka, Hitoshi; Takaishi, Shinya; Chem. Commun.  (2017) –; doi:10.1039/C7CC01766A

data_7120183
_publ_section_title
;
 Three Dimensional Porous Hofmann Clathrate [MIIPtII(CN)4]\\infty (M = Co,
 Ni) Synthesized by Using Postsynthetic Reductive Elimination
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC01766A
_journal_year                    2017
_chemical_formula_sum            'C4 Br2 Co N4 O5.33 Pt'
_chemical_formula_weight         603.17
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   14.997(3)
_cell_length_b                   14.997(3)
_cell_length_c                   17.444(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      4.41
_cell_volume                     3397.7(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.162
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    15.652
_exptl_absorpt_correction_T_max  0.060
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_description       block
_exptl_crystal_F_000             2379
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.630
_refine_diff_density_min         -11.328
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+116.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1336
_reflns_number_total             1389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01766a2.cif
_cod_data_source_block           PtCNBrCo_0m_b
_cod_original_cell_volume        3397.6(17)
_cod_database_code               7120183
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.146
_shelx_estimated_absorpt_t_max   0.146
_shelx_res_checksum              77375