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_7044775
_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
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_full 0.977
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_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.977
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_diffrn_reflns_point_group_measured_fraction_full 0.977
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.418
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    1.834
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             425
_refine_diff_density_max         1.937
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_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+5.8061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                314
_reflns_number_total             321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03855k2.cif
_cod_data_source_block           3-93K
_cod_depositor_comments
'Adding full bibliography for 7044772--7044777.cif.'
_cod_original_cell_volume        662.1(16)
_cod_database_code               7044775
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