#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:59:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235231.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_7235231
loop_
_publ_author_name
'Liu, Yi'
'Zhao, Yue'
'Liu, Zhi-Qiang'
'Liu, Xiao-Hui'
'Zhang, Xiu-Du'
'Sun, Wei-Yin'
_publ_section_title
;
 Coordination polymers with salicylaldehyde ligands: structural diversity,
 selective sorption and luminescence sensing properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              304
_journal_page_last               310
_journal_paper_doi               10.1039/C9CE01675A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C27 H26 Cl2 Co N2 O6'
_chemical_formula_weight         604.33
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   31.087(8)
_cell_length_b                   31.087(8)
_cell_length_c                   8.954(2)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.27
_cell_volume                     7494(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.269
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             2799
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0538
_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)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1668
_reflns_number_total             2940
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01675a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7235227--7235231.cif.

 Adding full bibliography for 7235227--7235231.cif.
;
_cod_original_cell_volume        7494(4)
_cod_database_code               7235231
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.666667 0.833333 0.833333 0.0416(3) Uani 1 2 d S . P
C1 C 0.63827(15) 0.78981(14) 0.4878(4) 0.0428(10) Uani 1 1 d . . .
C2 C 0.68651(14) 0.80474(14) 0.5429(4) 0.0392(10) Uani 1 1 d . . .
C3 C 0.71425(15) 0.78765(14) 0.4627(4) 0.0451(10) Uani 1 1 d . . .
H3 H 0.746363 0.797384 0.494102 0.054 Uiso 1 1 calc R U .
C4 C 0.69538(15) 0.75696(14) 0.3392(4) 0.0420(10) Uani 1 1 d . . .
C5 C 0.64763(15) 0.74260(16) 0.2874(4) 0.0535(11) Uani 1 1 d . . .
H5 H 0.634435 0.721617 0.205489 0.064 Uiso 1 1 calc R U .
C6 C 0.62080(16) 0.76007(16) 0.3599(4) 0.0552(12) Uani 1 1 d . . .
H6 H 0.589672 0.751871 0.322800 0.066 Uiso 1 1 calc R U .
C7 C 0.60517(16) 0.80322(15) 0.5594(5) 0.0499(11) Uani 1 1 d . . .
H7 H 0.576306 0.795564 0.507428 0.060 Uiso 1 1 calc R U .
C8 C 0.72618(16) 0.73769(16) 0.2715(4) 0.0421(10) Uani 1 1 d . . .
C9 C 0.77704(17) 0.76727(16) 0.2627(5) 0.0572(12) Uani 1 1 d . . .
H9 H 0.792113 0.800928 0.285260 0.069 Uiso 1 1 calc R U .
C10 C 0.80561(16) 0.74654(17) 0.2200(5) 0.0572(12) Uani 1 1 d . . .
H10 H 0.839973 0.766747 0.218122 0.069 Uiso 1 1 calc R U .
C11 C 0.73646(16) 0.67088(16) 0.1845(4) 0.0455(10) Uani 1 1 d . . .
H11 H 0.721942 0.637716 0.156328 0.055 Uiso 1 1 calc R U .
C12 C 0.70604(15) 0.68921(16) 0.2278(4) 0.0441(10) Uani 1 1 d . . .
H12 H 0.671741 0.668513 0.227364 0.053 Uiso 1 1 calc R U .
N1 N 0.78613(13) 0.69907(13) 0.1815(3) 0.0460(9) Uani 1 1 d . . .
O1 O 0.61058(10) 0.82375(10) 0.6821(3) 0.0516(8) Uani 1 1 d . . .
O2 O 0.70656(9) 0.83304(9) 0.6586(3) 0.0450(7) Uani 1 1 d . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Co1 O2 180.00(16) . 16_666
O2 Co1 O1 88.15(10) . .
O2 Co1 O1 91.85(10) 16_666 .
O2 Co1 O1 91.85(10) . 16_666
O2 Co1 O1 88.16(10) 16_666 16_666
O1 Co1 O1 180.0 . 16_666
O2 Co1 N1 91.26(11) . 11_566
O2 Co1 N1 88.74(11) 16_666 11_566
O1 Co1 N1 90.07(11) . 11_566
O1 Co1 N1 89.93(11) 16_666 11_566
O2 Co1 N1 88.73(11) . 8_655
O2 Co1 N1 91.27(11) 16_666 8_655
O1 Co1 N1 89.93(11) . 8_655
O1 Co1 N1 90.07(11) 16_666 8_655
N1 Co1 N1 180.0 11_566 8_655
C6 C1 C2 119.9(4) . .
C6 C1 C7 117.3(4) . .
C2 C1 C7 122.8(3) . .
O2 C2 C3 118.9(3) . .
O2 C2 C1 124.7(3) . .
C3 C2 C1 116.4(3) . .
C4 C3 C2 122.4(4) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 120.1(4) . .
C3 C4 C8 117.8(4) . .
C5 C4 C8 122.0(3) . .
C6 C5 C4 118.6(4) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C1 122.6(4) . .
C5 C6 H6 118.7 . .
C1 C6 H6 118.7 . .
O1 C7 C1 127.7(4) . .
O1 C7 H7 116.1 . .
C1 C7 H7 116.1 . .
C12 C8 C9 117.3(4) . .
C12 C8 C4 121.8(4) . .
C9 C8 C4 120.6(4) . .
C8 C9 C10 119.6(4) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N1 C10 C9 123.0(4) . .
N1 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N1 C11 C12 122.5(4) . .
N1 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C8 C12 C11 120.3(4) . .
C8 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C10 N1 C11 117.2(4) . .
C10 N1 Co1 119.6(3) . 6_564
C11 N1 Co1 121.7(3) . 6_564
C7 O1 Co1 122.1(3) . .
C2 O2 Co1 122.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.999(2) .
Co1 O2 1.999(2) 16_666
Co1 O1 2.108(3) .
Co1 O1 2.108(3) 16_666
Co1 N1 2.160(3) 11_566
Co1 N1 2.160(3) 8_655
C1 C6 1.400(5) .
C1 C2 1.418(5) .
C1 C7 1.440(5) .
C2 O2 1.300(4) .
C2 C3 1.414(5) .
C3 C4 1.385(5) .
C3 H3 0.9300 .
C4 C5 1.398(5) .
C4 C8 1.489(5) .
C5 C6 1.365(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O1 1.239(4) .
C7 H7 0.9300 .
C8 C12 1.368(5) .
C8 C9 1.378(6) .
C9 C10 1.387(5) .
C9 H9 0.9300 .
C10 N1 1.330(5) .
C10 H10 0.9300 .
C11 N1 1.342(5) .
C11 C12 1.381(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
