#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:03:04 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228015 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/17/7121781.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_7121781
loop_
_publ_author_name
'Wang, Shi-Qiang'
'Yang, Qing-Yuan'
'Mukherjee, Soumya'
'O'Nolan, Daniel'
'Patyk-Kaźmierczak, Ewa'
'Chen, Kai-Jie'
'Shivanna, Mohana'
'Murray, Claire'
'Tang, Chiu C.'
'Zaworotko, Michael J.'
_publ_section_title
;
 Recyclable switching between nonporous and porous phases of a square
 lattice (sql) topology coordination network.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7042
_journal_page_last               7045
_journal_paper_doi               10.1039/c8cc03838d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C22 H16 Co N6 S2'
_chemical_formula_sum            'C22 H16 Co N6 S2'
_chemical_formula_weight         487.46
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.939(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.099(4)
_cell_length_b                   11.399(3)
_cell_length_c                   16.538(5)
_cell_measurement_reflns_used    1301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.38
_cell_measurement_theta_min      5.37
_cell_volume                     2246.6(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2382
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        43.618
_diffrn_reflns_theta_max         43.618
_diffrn_reflns_theta_min         5.370
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.899
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.4280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.1030 after correction.
The Ratio of minimum to maximum transmission is 0.5717.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         818
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1345
_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)+(0.1447P)²+145.1175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3363
_refine_ls_wR_factor_ref         0.3577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                647
_reflns_number_total             818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03838d2.cif
_cod_data_source_block           sql-1-Co-NCS
_cod_depositor_comments
'Adding full bibliography for 7121781--7121783.cif.'
_cod_original_cell_volume        2246.6(11)
_cod_database_code               7121781
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8-C9
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C3 \\sim C2 \\sim C1 \\sim C5 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Co1 Co 0.5000 0.3770(4) 0.7500 0.037(2) Uani 1 2 d S T P
S1 S 0.8251(7) 0.4291(7) 0.9627(5) 0.084(3) Uani 1 1 d . . .
N1 N 0.5997(16) 0.3573(16) 0.6508(13) 0.041(5) Uani 1 1 d . U .
N2 N 0.5000 0.568(2) 0.7500 0.041(7) Uani 1 2 d S T P
N3 N 0.5000 1.188(2) 0.7500 0.046(8) Uani 1 2 d S T P
N4 N 0.6454(17) 0.3881(15) 0.8386(12) 0.041(5) Uani 1 1 d . U .
C1 C 0.569(3) 0.374(3) 0.5773(18) 0.073(9) Uani 1 1 d . U .
H1 H 0.5027 0.4185 0.5618 0.088 Uiso 1 1 calc R . .
C2 C 0.622(2) 0.335(3) 0.5140(19) 0.072(8) Uani 1 1 d . U .
H2 H 0.5911 0.3518 0.4585 0.086 Uiso 1 1 calc R . .
C3 C 0.7210(18) 0.273(2) 0.5327(15) 0.040(6) Uani 1 1 d . U .
C4 C 0.752(2) 0.253(2) 0.6118(17) 0.051(7) Uani 1 1 d . U .
H4 H 0.8183 0.2087 0.6286 0.061 Uiso 1 1 calc R . .
C5 C 0.695(2) 0.292(2) 0.6720(16) 0.059(7) Uani 1 1 d . U .
H5 H 0.7227 0.2744 0.7280 0.071 Uiso 1 1 calc R . .
C6 C 0.447(2) 0.630(2) 0.8010(15) 0.057(7) Uani 1 1 d . U .
H6 H 0.4099 0.5891 0.8383 0.069 Uiso 1 1 calc R . .
C7 C 0.4446(19) 0.755(2) 0.8019(16) 0.055(7) Uani 1 1 d . U .
H7 H 0.4051 0.7964 0.8379 0.066 Uiso 1 1 calc R . .
C8 C 0.5000 0.812(3) 0.7500 0.054(9) Uani 1 2 d DS TU P
C9 C 0.5000 0.945(2) 0.7500 0.047(8) Uani 1 2 d DS TU P
C10 C 0.534(2) 1.002(2) 0.8206(15) 0.056(7) Uani 1 1 d . U .
H10 H 0.5549 0.9603 0.8706 0.067 Uiso 1 1 calc R . .
C11 C 0.540(2) 1.129(2) 0.8199(16) 0.059(7) Uani 1 1 d . U .
H11 H 0.5715 1.1710 0.8682 0.071 Uiso 1 1 calc R . .
C12 C 0.718(2) 0.407(2) 0.8905(16) 0.047(7) Uani 1 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Co1 N1 168.3(9) 2_656 .
N2 Co1 N1 95.8(5) . 2_656
N2 Co1 N1 95.8(5) . .
N3 Co1 N1 84.2(5) 1_545 .
N3 Co1 N1 84.2(5) 1_545 2_656
N3 Co1 N2 180.0 1_545 .
N4 Co1 N1 91.4(7) 2_656 2_656
N4 Co1 N1 89.3(7) 2_656 .
N4 Co1 N1 89.3(7) . 2_656
N4 Co1 N1 91.4(7) . .
N4 Co1 N2 86.5(5) 2_656 .
N4 Co1 N2 86.5(5) . .
N4 Co1 N3 93.5(5) . 1_545
N4 Co1 N3 93.5(5) 2_656 1_545
N4 Co1 N4 173.1(10) . 2_656
C1 N1 Co1 128(2) . .
C1 N1 C5 116(2) . .
C5 N1 Co1 114.3(16) . .
C6 N2 Co1 122.0(15) . .
C6 N2 Co1 122.0(15) 2_656 .
C6 N2 C6 116(3) 2_656 .
C11 N3 Co1 119.6(15) 2_656 1_565
C11 N3 Co1 119.6(15) . 1_565
C11 N3 C11 121(3) 2_656 .
C12 N4 Co1 170.7(19) . .
N1 C1 H1 116.6 . .
N1 C1 C2 127(3) . .
C2 C1 H1 116.6 . .
C1 C2 H2 120.3 . .
C3 C2 C1 119(3) . .
C3 C2 H2 120.3 . .
C2 C3 C3 121(3) . 7_656
C4 C3 C2 113(2) . .
C4 C3 C3 125(3) . 7_656
C3 C4 H4 117.5 . .
C3 C4 C5 125(3) . .
C5 C4 H4 117.5 . .
N1 C5 C4 120(2) . .
N1 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
N2 C6 H6 118.3 . .
N2 C6 C7 123(3) . .
C7 C6 H6 118.3 . .
C6 C7 H7 121.2 . .
C8 C7 C6 118(2) . .
C8 C7 H7 121.2 . .
C7 C8 C7 122(3) . 2_656
C7 C8 C9 119.0(15) . .
C7 C8 C9 119.0(15) 2_656 .
C10 C9 C8 119.3(15) . .
C10 C9 C8 119.3(15) 2_656 .
C10 C9 C10 121(3) . 2_656
C9 C10 H10 120.3 . .
C9 C10 C11 119(2) . .
C11 C10 H10 120.3 . .
N3 C11 C10 119(2) . .
N3 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
N4 C12 S1 177(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.21(2) 2_656
Co1 N1 2.21(2) .
Co1 N2 2.18(2) .
Co1 N3 2.16(3) 1_545
Co1 N4 2.09(2) .
Co1 N4 2.09(2) 2_656
S1 C12 1.62(3) .
N1 C1 1.22(3) .
N1 C5 1.37(3) .
N2 C6 1.35(3) 2_656
N2 C6 1.35(3) .
N3 Co1 2.16(3) 1_565
N3 C11 1.35(3) .
N3 C11 1.35(3) 2_656
N4 C12 1.14(3) .
C1 H1 0.9500 .
C1 C2 1.39(4) .
C2 H2 0.9500 .
C2 C3 1.38(3) .
C3 C3 1.48(5) 7_656
C3 C4 1.32(3) .
C4 H4 0.9500 .
C4 C5 1.38(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C6 C7 1.42(3) .
C7 H7 0.9500 .
C7 C8 1.35(3) .
C8 C7 1.35(3) 2_656
C8 C9 1.51(2) .
C9 C10 1.34(3) .
C9 C10 1.34(3) 2_656
C10 H10 0.9500 .
C10 C11 1.45(4) .
C11 H11 0.9500 .
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
Co1 N1 C1 C2 -163(2) . .
Co1 N1 C5 C4 166.5(19) . .
Co1 N2 C6 C7 -179.3(17) . .
Co1 N3 C11 C10 176.8(17) 1_565 .
N1 C1 C2 C3 -1(5) . .
N2 C6 C7 C8 -1(3) . .
C1 N1 C5 C4 1(4) . .
C1 C2 C3 C3 179(3) . 7_656
C1 C2 C3 C4 2(4) . .
C2 C3 C4 C5 -1(4) . .
C3 C3 C4 C5 -178(3) 7_656 .
C3 C4 C5 N1 0(4) . .
C5 N1 C1 C2 -1(4) . .
C6 N2 C6 C7 0.7(17) 2_656 .
C6 C7 C8 C7 0.7(16) . 2_656
C6 C7 C8 C9 -179.3(16) . .
C7 C8 C9 C10 -125.3(17) . 2_656
C7 C8 C9 C10 54.7(17) 2_656 2_656
C7 C8 C9 C10 54.7(17) . .
C7 C8 C9 C10 -125.3(17) 2_656 .
C8 C9 C10 C11 176.8(17) . .
C9 C10 C11 N3 7(3) . .
C10 C9 C10 C11 -3.2(17) 2_656 .
C11 N3 C11 C10 -3.2(17) 2_656 .
