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_7044772
_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), 0.167(H6 N6), C H4 N2, H'
_chemical_formula_sum            'C7 H6 Ca Co N9'
_chemical_formula_weight         315.22
_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
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      1.9545
_cell_volume                     662.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.055
_exptl_absorpt_coefficient_mu    1.679
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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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^)+(0.1110P)^2^+1.6837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1891
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_reflns_number_gt                318
_reflns_number_total             324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03855k2.cif
_cod_data_source_block           1-298K
_cod_depositor_comments
'Adding full bibliography for 7044772--7044777.cif.'
_cod_original_cell_volume        662.3(2)
_cod_database_code               7044772
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37571