Recyclable switching between nonporous and porous phases of a square lattice (sql) topology coordination network.
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.; Chemical communications (Cambridge, England) 54 (2018) 7042–7045; doi:10.1039/c8cc03838d

data_7121783
_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, 2(C7 H5 F3)'
_chemical_formula_sum            'C36 H26 Co F6 N6 S2'
_chemical_formula_weight         779.68
_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   mixed
_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                 108.764(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3527(13)
_cell_length_b                   11.5209(7)
_cell_length_c                   13.7802(9)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.34
_cell_volume                     3510.4(4)
_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      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.743
_diffrn_reflns_theta_min         3.073
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0594
_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/[\s^2^(Fo^2^)+(0.0686P)^2^+13.0028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2730
_reflns_number_total             3725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03838d2.cif
_cod_data_source_block           sql-1-Co-NCS-2TFT
_cod_depositor_comments
'Adding full bibliography for 7121781--7121783.cif.'
_cod_database_code               7121783
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F3-C13 = F1-C13 = F2-C13
 1.328 with sigma of 0.02
 F2-F1 = F1-F3 = F2-F3
 2.125 with sigma of 0.02
 F3-C14 \\sim F1-C14 \\sim F2-C14
 with sigma of 0.1
3. Rigid bond restraints
 C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F2, C13, F1, C13, F3, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C14 \\sim C19 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C16(H16), C17(H17), C18(H18)
5.b Fitted hexagon refined as free rotating group:
 C19(C14,C15,C16,C17,C18)
;
_shelx_res_checksum              82737
_shelx_hkl_checksum              1352
_olex2_submission_special_instructions 'No special instructions were received'