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_7239851
_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 Na, 2(C3 H5 N2), H2 O'
_chemical_formula_sum            'C12 H12 Co N10 Na O'
_chemical_formula_weight         394.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.420(4)
_cell_length_b                   10.567(2)
_cell_length_c                   8.8377(18)
_cell_measurement_reflns_used    11317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.461
_cell_measurement_theta_min      3.005
_cell_volume                     1720.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0144(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0293P)^2^+0.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1858
_reflns_number_total             2072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01739a2.cif
_cod_data_source_block           Na-RTP
_cod_depositor_comments
;Adding full bibliography for 7239851--7239854.cif.

 Adding full bibliography for 7239851--7239854.cif.
;
_cod_database_code               7239851
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40759