#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:36:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7044775
loop_
_publ_author_name
'Liu, Yu-Ling'
'Zhang, Wen'
_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                   7.505(7)
_cell_length_b                   7.505(7)
_cell_length_c                   13.575(18)
_cell_measurement_reflns_used    307
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.5006
_cell_volume                     662.2(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.982
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4404
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.982
_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
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         321
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0697
_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/[σ²(Fo²)+(0.1104P)²+5.8061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                314
_reflns_number_total             321
_reflns_threshold_expression     'I > 2σ(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
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.0000 0.0000 0.0000 0.0079(8) Uani 1 12 d S T P
Ca1 Ca 0.6667 0.3333 0.2500 0.0091(8) Uani 1 12 d S T P
N1 N 0.8117(5) 0.1883(5) 0.1338(4) 0.0161(13) Uani 1 2 d S T P
C1 C 0.8819(5) 0.1181(5) 0.0823(4) 0.0111(13) Uani 1 2 d S T P
S1 S 0.3333 0.6667 0.0732(4) 0.0133(12) Uani 0.5 6 d DS TU P
C2 C 0.3333 0.6667 0.1991(8) 0.027(6) Uani 0.5 6 d DS T P
N2 N 0.5067(19) 0.7533(9) 0.2500 0.069(6) Uani 0.6668 4 d DS TU P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Co1 C1 180.0(3) 15_545 3_765
C1 Co1 C1 88.9(3) 15_545 13_755
C1 Co1 C1 91.1(3) 3_765 13_755
C1 Co1 C1 91.1(3) 15_545 2_645
C1 Co1 C1 88.9(3) 3_765 2_645
C1 Co1 C1 91.1(3) 13_755 2_645
C1 Co1 C1 88.9(3) 15_545 14_665
C1 Co1 C1 91.1(3) 3_765 14_665
C1 Co1 C1 88.9(3) 13_755 14_665
C1 Co1 C1 180.0(3) 2_645 14_665
C1 Co1 C1 91.1(3) 15_545 .
C1 Co1 C1 88.9(3) 3_765 .
C1 Co1 C1 180.0 13_755 .
C1 Co1 C1 88.9(3) 2_645 .
C1 Co1 C1 91.1(3) 14_665 .
N1 Ca1 N1 83.2(2) 16_556 17_656
N1 Ca1 N1 134.90(9) 16_556 3_665
N1 Ca1 N1 134.90(9) 17_656 3_665
N1 Ca1 N1 83.2(2) 16_556 18_666
N1 Ca1 N1 83.2(2) 17_656 18_666
N1 Ca1 N1 79.8(3) 3_665 18_666
N1 Ca1 N1 79.8(3) 16_556 .
N1 Ca1 N1 134.90(9) 17_656 .
N1 Ca1 N1 83.2(2) 3_665 .
N1 Ca1 N1 134.90(9) 18_666 .
N1 Ca1 N1 134.90(9) 16_556 2_655
N1 Ca1 N1 79.8(3) 17_656 2_655
N1 Ca1 N1 83.2(2) 3_665 2_655
N1 Ca1 N1 134.90(9) 18_666 2_655
N1 Ca1 N1 83.2(2) . 2_655
C1 N1 Ca1 177.6(5) . .
N1 C1 Co1 178.5(6) . .
N2 C2 N2 95.2(8) 2_665 3_565
N2 C2 N2 95.2(8) 2_665 .
N2 C2 N2 95.2(8) 3_565 .
N2 C2 C2 58.5(6) 2_665 16_556
N2 C2 C2 58.5(6) 3_565 16_556
N2 C2 C2 58.5(6) . 16_556
N2 C2 S1 121.5(6) 2_665 .
N2 C2 S1 121.5(6) 3_565 .
N2 C2 S1 121.5(6) . .
C2 C2 S1 180.0 16_556 .
C2 N2 C2 63.0(11) 16_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.899(7) 15_545
Co1 C1 1.899(7) 3_765
Co1 C1 1.899(7) 13_755
Co1 C1 1.899(7) 2_645
Co1 C1 1.899(7) 14_665
Co1 C1 1.899(7) .
Ca1 N1 2.458(6) 16_556
Ca1 N1 2.458(6) 17_656
Ca1 N1 2.458(6) 3_665
Ca1 N1 2.458(6) 18_666
Ca1 N1 2.458(6) .
Ca1 N1 2.458(6) 2_655
N1 C1 1.150(9) .
S1 C2 1.709(10) .
C2 N2 1.321(9) 2_665
C2 N2 1.321(10) 3_565
C2 N2 1.321(9) .
C2 C2 1.38(2) 16_556
N2 C2 1.321(9) 16_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 C2 N2 C2 47.8(5) 2_665 16_556
N2 C2 N2 C2 -47.8(5) 3_565 16_556
S1 C2 N2 C2 180.002(2) . 16_556
