Solvent-Directed Control over the Topology of Entanglement in Square Lattice (sql) Coordination Networks
Zaworotko, Michael; Sanii, Rana; Hua, Carol; Patyk-Kaźmierczak, Ewa; Chemical Communications  (2019) –; doi:10.1039/C8CC09152H

data_7122783
_publ_section_title
;
 Solvent-Directed Control over the Topology of Entanglement in Square
 Lattice (sql) Coordination Networks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09152H
_journal_year                    2019
_chemical_formula_moiety         'C66 H54 N12 O6 S2 Zn'
_chemical_formula_sum            'C66 H54 N12 O6 S2 Zn'
_chemical_formula_weight         1240.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-11-05 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.389(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.908(5)
_cell_length_b                   14.810(4)
_cell_length_c                   23.713(7)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.62
_cell_measurement_theta_min      5.00
_cell_volume                     5856(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.748
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1344 before and 0.0961 after correction. The Ratio of minimum to maximum transmission is 0.9037. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_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/[\s^2^(Fo^2^)+(0.0408P)^2^+3.8774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10360
_reflns_number_total             11491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09152h2.cif
_cod_data_source_block           comp6
_cod_database_code               7122783
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.764
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.022) H2B(0.023) H4A(0.023) H4B(0.025) H5A(0.022) H5B(0.024)
 H6C(0.03) H6D(0.024) H7A(0.024) H7B(0.03) H7C(0.036) H7D(0.026) H8A(0.027)
 H8B(0.03) H9C(0.039) H9D(0.029) H10A(0.024) H10B(0.022) H10C(0.033)
 H10D(0.029) H11A(0.022) H11B(0.022) H11C(0.068) H11D(0.068) H11E(0.068)
 H11F(0.037) H11G(0.037) H11H(0.037) H13A(0.029) H13B(0.023) H15A(0.033)
 H15B(0.024) H16A(0.031) H16B(0.024) H18A(0.026) H18B(0.021) H19A(0.027)
 H19B(0.022) H20A(0.025) H20B(0.024) H23A(0.028) H23B(0.047) H24A(0.029)
 H24B(0.047) H26A(0.023) H26B(0.043) H27A(0.023) H27B(0.04) H29A(0.021)
 H29B(0.027) H31A(0.028) H31B(0.042) H32A(0.027) H32B(0.043)
 Fixed X: H2A(0.677469) H2B(0.50472) H4A(0.88418) H4B(0.304429) H5A(0.78434)
 H5B(0.405149) H6C(0.53376) H6D(0.767341) H7A(0.88664) H7B(0.453409)
 H7C(0.54862) H7D(0.77086) H8A(0.92629) H8B(0.416439) H9C(0.53228)
 H9D(0.577419) H10A(0.8055) H10B(0.22069) H10C(0.51547) H10D(0.57296)
 H11A(0.76554) H11B(0.262321) H11C(0.610901) H11D(0.52488) H11E(0.532729)
 H11F(0.698311) H11G(0.621081) H11H(0.70904) H13A(0.839629) H13B(0.398981)
 H15A(0.829) H15B(0.42555) H16A(0.85409) H16B(0.397261) H18A(0.97129)
 H18B(0.202049) H19A(0.942509) H19B(0.227921) H20A(0.91416) H20B(0.3127)
 H23A(0.90064) H23B(0.22375) H24A(0.928741) H24B(0.197181) H26A(1.120951)
 H26B(0.1714) H27A(1.089149) H27B(0.18873) H29A(1.08721) H29B(0.13922)
 H31A(1.02631) H31B(0.145221) H32A(0.995689) H32B(0.18606)
 Fixed Y: H2A(0.68005) H2B(0.336679) H4A(0.61252) H4B(0.3876) H5A(0.49032)
 H5B(0.50593) H6C(0.866549) H6D(0.16977) H7A(0.79125) H7B(0.22716)
 H7C(0.935579) H7D(0.01714) H8A(0.93534) H8B(0.080449) H9C(0.693361)
 H9D(0.05273) H10A(0.899961) H10B(0.10044) H10C(0.623071) H10D(0.204559)
 H11A(0.756409) H11B(0.24395) H11C(0.878921) H11D(0.92589) H11E(0.82965) H11F(-
 0.08432) H11G(-0.10281) H11H(-0.113091) H13A(1.07388) H13B(-0.059931)
 H15A(1.23396) H15B(-0.2198) H16A(1.384689) H16B(-0.372819) H18A(1.30567) H18B(-
 0.30554) H19A(1.15585) H19B(-0.15334) H20A(1.500589) H20B(-0.495551)
 H23A(1.629861) H23B(-0.626551) H24A(1.776109) H24B(-0.77265) H26A(1.68407)
 H26B(-0.67703) H27A(1.536649) H27B(-0.53091) H29A(1.80881) H29B(-0.805619)
 H31A(2.04087) H31B(-1.03522) H32A(1.920569) H32B(-0.915521)
 Fixed Z: H2A(0.40171) H2B(0.26085) H4A(0.38296) H4B(0.29361) H5A(0.340549)
 H5B(0.34228) H6C(0.41858) H6D(0.269589) H7A(0.377509) H7B(0.204539)
 H7C(0.51054) H7D(0.295569) H8A(0.418489) H8B(0.169861) H9C(0.58307)
 H9D(0.342669) H10A(0.532269) H10B(0.216889) H10C(0.49084) H10D(0.3166)
 H11A(0.491321) H11B(0.25736) H11C(0.63763) H11D(0.607961) H11E(0.64031)
 H11F(0.38355) H11G(0.323901) H11H(0.321891) H13A(0.42496) H13B(0.218961)
 H15A(0.40195) H15B(0.246849) H16A(0.43126) H16B(0.225941) H18A(0.605781)
 H18B(0.078321) H19A(0.57704) H19B(0.10077) H20A(0.508881) H20B(0.161942)
 H23A(0.542449) H23B(0.14692) H24A(0.580629) H24B(0.10733) H26A(0.721121) H26B(-
 0.05817) H27A(0.68533) H27B(-0.019991) H29A(0.77125) H29B(-0.09444)
 H31A(0.683311) H31B(-0.00907) H32A(0.60591) H32B(0.06911)
;
_shelx_res_checksum              3958
_shelx_hkl_checksum              33377
_olex2_submission_special_instructions 'No special instructions were received'