#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:37:40 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706293.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_7706293
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            'C12 H8 Br2 Co N4 S2'
_chemical_formula_weight         491.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 95.274(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8822(4)
_cell_length_b                   9.3042(4)
_cell_length_c                   7.6492(6)
_cell_measurement_reflns_used    8952
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.005
_cell_measurement_theta_min      1.879
_cell_volume                     771.20(7)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8952
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    6.560
_exptl_absorpt_correction_T_max  0.0876
_exptl_absorpt_correction_T_min  0.0468
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol/n-heptane'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+0.3045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1526
_reflns_number_total             1682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03227a2.cif
_cod_data_source_block           aj2487f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706293
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.500000 0.500000 0.500000 0.04364(17) Uani 1 2 d S . P . .
N1 N 0.5247(3) 0.2862(3) 0.4343(4) 0.0503(6) Uani 1 1 d . . . . .
C1 C 0.5615(3) 0.1800(3) 0.3789(4) 0.0462(7) Uani 1 1 d . . . . .
S1 S 0.61725(8) 0.02969(9) 0.30521(11) 0.0507(2) Uani 1 1 d . . . . .
N11 N 0.6713(2) 0.5573(3) 0.3955(4) 0.0459(6) Uani 1 1 d . . . . .
C11 C 0.7436(3) 0.6640(4) 0.4632(5) 0.0535(8) Uani 1 1 d . . . . .
H11 H 0.711097 0.727660 0.544510 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8625(3) 0.6861(4) 0.4210(5) 0.0577(8) Uani 1 1 d . . . . .
H12 H 0.910637 0.763291 0.471477 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9097(3) 0.5935(4) 0.3037(5) 0.0517(7) Uani 1 1 d . . . . .
C14 C 0.8348(4) 0.4885(4) 0.2238(5) 0.0549(8) Uani 1 1 d . . . . .
H14 H 0.863518 0.427294 0.136897 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7173(3) 0.4752(4) 0.2737(5) 0.0534(8) Uani 1 1 d . . . . .
H15 H 0.665531 0.403242 0.218179 0.064 Uiso 1 1 calc R U . . .
Br11 Br 1.07692(3) 0.60433(4) 0.25515(5) 0.06138(16) 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'
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 180.0 3_666 . ?
N1 Co1 N11 90.65(11) 3_666 3_666 ?
N1 Co1 N11 89.35(11) . 3_666 ?
N1 Co1 N11 89.35(11) 3_666 . ?
N1 Co1 N11 90.65(11) . . ?
N11 Co1 N11 180.0 3_666 . ?
N1 Co1 S1 93.01(8) 3_666 2_655 ?
N1 Co1 S1 86.99(8) . 2_655 ?
N11 Co1 S1 89.38(8) 3_666 2_655 ?
N11 Co1 S1 90.62(8) . 2_655 ?
N1 Co1 S1 86.99(8) 3_666 4_566 ?
N1 Co1 S1 93.01(8) . 4_566 ?
N11 Co1 S1 90.62(8) 3_666 4_566 ?
N11 Co1 S1 89.38(8) . 4_566 ?
S1 Co1 S1 180.0 2_655 4_566 ?
C1 N1 Co1 164.0(3) . . ?
N1 C1 S1 178.2(3) . . ?
C1 S1 Co1 103.58(12) . 2_645 ?
C15 N11 C11 116.6(3) . . ?
C15 N11 Co1 120.5(2) . . ?
C11 N11 Co1 122.4(2) . . ?
N11 C11 C12 123.4(3) . . ?
C11 C12 C13 118.3(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 Br11 121.2(3) . . ?
C14 C13 Br11 119.4(3) . . ?
C15 C14 C13 118.0(3) . . ?
N11 C15 C14 124.1(3) . . ?
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(3) 3_666 ?
Co1 N1 2.075(3) . ?
Co1 N11 2.162(3) 3_666 ?
Co1 N11 2.162(3) . ?
Co1 S1 2.5704(9) 2_655 ?
Co1 S1 2.5704(9) 4_566 ?
N1 C1 1.161(4) . ?
C1 S1 1.644(3) . ?
N11 C15 1.338(4) . ?
N11 C11 1.340(4) . ?
C11 C12 1.378(5) . ?
C12 C13 1.378(5) . ?
C13 C14 1.379(5) . ?
C13 Br11 1.893(4) . ?
C14 C15 1.372(5) . ?
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
C11 H11 N1 0.95 2.59 3.127(5) 116.1 3_666 yes
C12 H12 Br11 0.95 2.96 3.832(4) 152.8 4_576 yes
C14 H14 Br11 0.95 3.14 3.967(4) 146.6 3_765 yes
C15 H15 N1 0.95 2.59 3.077(4) 111.9 . yes
