Utilization of counter anions for charge transportation in the electrical device fabrication of Zn(II) metal-organic frameworks.
Das, Krishna Sundar; Pal, Baishakhi; Saha, Sayan; Akhtar, Sohel; De, Avik; Ray, Partha Pratim; Mondal, Raju; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17005–17016; doi:10.1039/d0dt02589e

data_7705900
_publ_section_title
;
 Utilization of counter anions for charge transportation in the electrical
 device fabrication of Zn(II) metal-organic frameworks.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17005
_journal_page_last               17016
_journal_paper_doi               10.1039/d0dt02589e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C56 H104 N32 O44 S6 Zn6'
_chemical_formula_weight         2514.29
_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   mixed
_audit_creation_date             2020-10-21
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-28 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.8720(5)
_cell_length_b                   14.6735(3)
_cell_length_c                   17.4832(4)
_cell_measurement_reflns_used    20238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.713
_cell_measurement_theta_min      2.414
_cell_volume                     4881.18(19)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72029
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.364
_diffrn_reflns_theta_min         2.330
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  1.000000000
_exptl_absorpt_correction_T_min  0.752411575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0894 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         17164
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      19.539
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+11.9281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11892
_reflns_number_total             17164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02589e2.cif
_cod_data_source_block           test_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705900
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.5616
_shelx_estimated_absorpt_t_max   0.7464
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3WC,H3WD} of O3WT, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H1D,H1E} of O1, {H3WA,H3WB} of O3WS, {H4WE,H4WF} of O4W, {H4WA,H4WB} of
  O4WS, {H2D,H2E} of O2, {H4WC,H4WD} of O4WT, {H1WA,H1WB} of O1WS, {H2WA,H2WB}
  of O2WS, {H1WC,H1WD} of O1W, {H3WE,H3WF} of O3W, {H6WA,H6WB} of O6W, {H5WA,
  H5WB} of O5W, {H3D,H3E} of O3, {H4D,H4E} of O4
2. Restrained distances
 O2WS-H2WA_$1
 0.85 with sigma of 0.005
 H4WF-N2B
 1 with sigma of 0.1
 H2D_$2-O4WT
 1 with sigma of 0.1
 N3C-O3WS \\sim N3C-O3WT
 with sigma of 0.04
 Zn4-N3C \\sim Zn4A-N3C
 with sigma of 0.02
 Zn4-O3WS \\sim Zn4A-O3WT
 with sigma of 0.02
 Zn4-O4WS \\sim Zn4A-O4WT
 with sigma of 0.02
 O3WS-O4WS \\sim O3WT-O4WT
 with sigma of 0.04
 N3C-O4WS \\sim N3C-O4WT
 with sigma of 0.04
 Zn4-H4WA \\sim Zn4-H4WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Zn4A \\sim Zn4: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O4WT \\sim Zn4A \\sim O3WT: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(O4WT) \\sim Ueq, Uanis(Zn4A) \\sim Ueq, Uanis(O3WT) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Zn4, N3C, N4C, C4C, C5C, C6C, O3WS, O4WS, Zn4A, O3WT, O4WT
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn4, N3C, N4C, C4C, C5C, C6C, C7C, O3WS, O4WS, Zn4A, O3WT, O4WT
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Zn4A, O4WT, O3WT
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Zn4(0.25) O12(0.75) O13(0.75) O14(0.75) O12"(0.25) O13"(0.25)
 O14"(0.25) O1(0.6) H1D(0.6) H1E(0.6) O3WS(0.5) H3WA(0.5) H3WB(0.5) O4WS(0.5)
 H4WA(0.5) H4WB(0.5) O2(0.4) H2D(0.4) H2E(0.4) Zn4A(0.25) O3WT(0.25) H3WC(0.25)
 H3WD(0.25) O4WT(0.25) H4WC(0.25) H4WD(0.25) O3(0.25) H3D(0.25) H3E(0.25)
 O4(0.25) H4D(0.25) H4E(0.25)
6.a Everything fixed:
 H6WA, H6WB, H5WA, H5WB, H2WA, H2WB
6.b Riding coordinates:
 O1(H1D,H1E), O4WS(H4WA,H4WB), O2(H2D,H2E), O3(H3D,H3E), O4(H4D,H4E)
6.c Free rotating group:
 O3W(H3WE,H3WF), O1W(H1WC,H1WD), O4W(H4WE,H4WF)
6.d Rotating group:
 O1WS(H1WA,H1WB), O3WS(H3WA,H3WB), O4WT(H4WC,H4WD)
6.e Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C7C(H7CA,H7CB), O3WT(H3WC,H3WD)
6.f Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C3(H3), C4(H4A), C6(H6), N2A(H2A), N4A(H4AA),
 C1A(H1A), C3A(H3A), C4A(H4AB), C6A(H6A), N2B(H2B), N4B(H4B), C1B(H1B),
 C3B(H3B), C4B(H4BA), C6B(H6B), N2C(H2C), N4C(H4C), C1C(H1C), C3C(H3C),
 C4C(H4CA), C6C(H6C)
;
_shelx_res_checksum              12293