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_7044776
_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
'C6 Ca Co N6, 0.667(N3), 2(C0.50 O0.50), 5(H)'
_chemical_formula_sum            'C7 H5 Ca Co N8 O'
_chemical_formula_weight         316.20
_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
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_cell_measurement_reflns_used    291
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0772
_cell_volume                     650.1(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.975
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4233
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.124
_exptl_absorpt_coefficient_mu    1.714
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_refine_diff_density_max         2.627
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         311
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0874
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_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^)+(0.1106P)^2^+12.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                306
_reflns_number_total             311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03855k2.cif
_cod_data_source_block           2-93K
_cod_depositor_comments
'Adding full bibliography for 7044772--7044777.cif.'
_cod_original_cell_volume        650.1(13)
_cod_database_code               7044776
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52489