Dielectric transitions and relaxations in Ca(ii)Co(iii)-based cyanometallate frameworks with a rare (6,6)-connected nia topology.
Liu, Yu-Ling; Zhang, Wen; Dalton transactions (Cambridge, England : 2003) 47 (2017) 45–48; doi:10.1039/c7dt03855k

data_7044774
_publ_section_title
;
 Dielectric transitions and relaxations in Ca(ii)Co(iii)-based
 cyanometallate frameworks with a rare (6,6)-connected nia topology.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              45
_journal_page_last               48
_journal_paper_doi               10.1039/c7dt03855k
_journal_volume                  47
_journal_year                    2017
_chemical_formula_moiety
'6(C Ca0.17 Co0.17 N), 2(C0.50 S0.50), 2(H N), 3(H)'
_chemical_formula_sum            'C7 H5 Ca Co N8 S'
_chemical_formula_weight         332.27
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.5237(11)
_cell_length_b                   7.5237(11)
_cell_length_c                   13.576(3)
_cell_measurement_reflns_used    480
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5101
_cell_measurement_theta_min      2.1000
_cell_volume                     665.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3869
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.420
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    1.825
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             425
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         328
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1585P)^2^+3.3798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                326
_reflns_number_total             328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03855k2.cif
_cod_data_source_block           3-298K
_cod_depositor_comments
'Adding full bibliography for 7044772--7044777.cif.'
_cod_database_code               7044774
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89441