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#$Date: 2021-01-05 09:37:40 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706292.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_7706292
loop_
_publ_author_name
'Jochim, Aleksej'
'Rams, Michał'
'Böhme, Michael'
'Ceglarska, Magdalena'
'Plass, Winfried'
'Näther, Christian'
_publ_section_title
;
 Thermodynamically metastable chain and stable layered Co(NCS)₂
 coordination polymers: thermodynamic relations and magnetic properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15310
_journal_page_last               15322
_journal_paper_doi               10.1039/d0dt03227a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C16 H14 Br2 Co N6 S2'
_chemical_formula_weight         573.20
_chemical_properties_physical    Air-sensitive,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.518(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2037(3)
_cell_length_b                   13.7945(7)
_cell_length_c                   18.9686(8)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.001
_cell_measurement_theta_min      2.890
_cell_volume                     2145.85(16)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2087
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.111
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  0.6312
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0756
_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)+(0.0727P)²+15.7557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1956
_reflns_number_total             2087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03227a2.cif
_cod_data_source_block           aj2537_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706292
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.000000 0.39890(9) 0.250000 0.0309(3) Uani 1 2 d S T P . .
N1 N 0.9165(8) 0.5023(5) 0.3199(4) 0.0411(15) Uani 1 1 d . . . . .
C1 C 0.8724(9) 0.5627(5) 0.3560(4) 0.0364(16) Uani 1 1 d . . . . .
S1 S 0.8067(3) 0.64758(17) 0.40781(13) 0.0548(6) Uani 1 1 d . . . . .
N11 N 0.9182(7) 0.2865(4) 0.3202(3) 0.0323(12) Uani 1 1 d . . . . .
C11 C 0.9497(9) 0.2926(5) 0.3895(4) 0.0359(15) Uani 1 1 d . . . . .
H11 H 1.010187 0.346633 0.406878 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8978(9) 0.2232(6) 0.4374(4) 0.0366(15) Uani 1 1 d . . . . .
H12 H 0.922339 0.229428 0.486422 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8098(8) 0.1452(5) 0.4114(4) 0.0322(14) Uani 1 1 d . . . . .
C14 C 0.7742(9) 0.1385(5) 0.3396(4) 0.0354(15) Uani 1 1 d . . . . .
H14 H 0.712923 0.085555 0.320809 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8302(9) 0.2105(5) 0.2965(4) 0.0356(15) Uani 1 1 d . . . . .
H15 H 0.805443 0.206352 0.247380 0.043 Uiso 1 1 calc R U . . .
Br11 Br 0.74453(10) 0.04561(5) 0.47290(4) 0.0413(3) Uani 1 1 d . . . . .
N21 N 0.7619(8) 0.3925(4) 0.1974(3) 0.0363(13) Uani 1 1 d . . . . .
C21 C 0.6366(9) 0.3901(6) 0.1709(4) 0.0390(16) Uani 1 1 d . . . . .
C22 C 0.4777(11) 0.3870(8) 0.1370(5) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.465539 0.442012 0.104600 0.084 Uiso 1 1 calc R U . . .
H22B H 0.393907 0.390589 0.172774 0.084 Uiso 1 1 calc R U . . .
H22C H 0.465432 0.326288 0.110545 0.084 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N1 Co1 N1 93.2(4) . 2_755 ?
N1 Co1 N11 177.5(3) . 2_755 ?
N1 Co1 N11 89.2(2) 2_755 2_755 ?
N1 Co1 N11 89.2(2) . . ?
N1 Co1 N11 177.5(3) 2_755 . ?
N11 Co1 N11 88.4(3) 2_755 . ?
N1 Co1 N21 90.8(3) . . ?
N1 Co1 N21 92.4(2) 2_755 . ?
N11 Co1 N21 88.7(2) 2_755 . ?
N11 Co1 N21 87.9(2) . . ?
N1 Co1 N21 92.4(2) . 2_755 ?
N1 Co1 N21 90.8(3) 2_755 2_755 ?
N11 Co1 N21 87.9(2) 2_755 2_755 ?
N11 Co1 N21 88.7(2) . 2_755 ?
N21 Co1 N21 175.3(3) . 2_755 ?
C1 N1 Co1 176.6(7) . . ?
N1 C1 S1 178.9(7) . . ?
C11 N11 C15 117.8(6) . . ?
C11 N11 Co1 120.4(5) . . ?
C15 N11 Co1 121.8(5) . . ?
N11 C11 C12 123.0(7) . . ?
C13 C12 C11 117.9(7) . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 Br11 120.1(5) . . ?
C14 C13 Br11 120.1(5) . . ?
C15 C14 C13 118.0(7) . . ?
N11 C15 C14 123.5(7) . . ?
C21 N21 Co1 178.8(7) . . ?
N21 C21 C22 179.8(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.075(7) . ?
Co1 N1 2.075(7) 2_755 ?
Co1 N11 2.161(6) 2_755 ?
Co1 N11 2.161(6) . ?
Co1 N21 2.171(6) . ?
Co1 N21 2.171(6) 2_755 ?
N1 C1 1.144(10) . ?
C1 S1 1.630(8) . ?
N11 C11 1.335(10) . ?
N11 C15 1.344(9) . ?
C11 C12 1.395(10) . ?
C12 C13 1.379(10) . ?
C13 C14 1.390(10) . ?
C13 Br11 1.889(7) . ?
C14 C15 1.374(10) . ?
N21 C21 1.133(10) . ?
C21 C22 1.438(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 N1 0.95 2.69 3.496(10) 143.1 3_445 yes
C14 H14 N21 0.95 2.69 3.476(9) 140.0 4_645 yes
C22 H22A Br11 0.98 3.05 3.728(9) 127.2 8_455 yes
