Role of the B′-site metal ion in the framework structures and dielectric transitions in host‒guest type cyanometalates (HIm)2[B′Co(CN)6] (HIm = imidazolium cation)
Shi, Chao; Gong, Zhi-Xin; Wang, Qin-Wen; Han, Xiang-Bin; Zhang, Wen; CrystEngComm 22 (2020) 1848–1852; doi:10.1039/C9CE01739A

data_7239852
_publ_section_title
;
 Role of the B&#x2032;-site metal ion in the framework structures and
 dielectric transitions in host--guest type cyanometalates
 (HIm)2[B&#x2032;Co(CN)6] (HIm = imidazolium cation)
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1848
_journal_page_last               1852
_journal_paper_doi               10.1039/C9CE01739A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C6 Co N6 Rb, 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H10 Co N10 Rb'
_chemical_formula_weight         438.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.61(2)
_cell_length_b                   8.824(11)
_cell_length_c                   15.27(2)
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.946
_cell_measurement_theta_min      2.815
_cell_volume                     1704(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.946
_diffrn_reflns_theta_min         2.815
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.55963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             864
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_exptl_crystal_size_min          0.2
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.113
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_refine_ls_R_factor_gt           0.0889
_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^)+(0.1608P)^2^+10.9032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.2788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1719
_reflns_number_total             2942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01739a2.cif
_cod_data_source_block           Rb-LTP
_cod_depositor_comments
;Adding full bibliography for 7239851--7239854.cif.

 Adding full bibliography for 7239851--7239854.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239852
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70716