#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:23:09 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705899.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_7705899
loop_
_publ_author_name
'Das, Krishna Sundar'
'Pal, Baishakhi'
'Saha, Sayan'
'Akhtar, Sohel'
'De, Avik'
'Ray, Partha Pratim'
'Mondal, Raju'
_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            'C21 H24 B2 F8 N12 Zn'
_chemical_formula_weight         683.51
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1359(6)
_cell_length_b                   9.8928(3)
_cell_length_c                   17.8077(6)
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.66
_cell_measurement_theta_min      2.46
_cell_volume                     2636.99(16)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.995
_diffrn_measured_fraction_theta_max 0.985
_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  0.0739
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16822
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.468
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.0000000
_exptl_absorpt_correction_T_min  0.8243333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1264 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0467
_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)+(0.0416P)²+0.8930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2719
_reflns_number_total             3799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02589e2.cif
_cod_data_source_block           mo_RM130218_0m_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      'C 2/c'
_cod_database_code               7705899
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.6152
_shelx_estimated_absorpt_t_max   0.7463
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.500000 0.500000 0.01386(11) Uani 1 2 d S . P . .
B1 B 0.16635(18) 0.4493(3) 0.57282(17) 0.0221(6) Uani 1 1 d . . . . .
F1 F 0.22672(11) 0.4588(2) 0.53459(13) 0.0594(6) Uani 1 1 d . . . . .
F2 F 0.18540(9) 0.33655(14) 0.62378(9) 0.0278(3) Uani 1 1 d . . . . .
F3 F 0.08233(9) 0.43479(15) 0.51306(8) 0.0291(3) Uani 1 1 d . . . . .
F4 F 0.16790(15) 0.56409(17) 0.61612(10) 0.0613(6) Uani 1 1 d . . . . .
N1 N 0.35802(12) 0.52270(18) 0.42553(11) 0.0145(4) Uani 1 1 d . . . . .
N2 N 0.32408(12) 0.4541(2) 0.35485(11) 0.0194(4) Uani 1 1 d . . . . .
H2A H 0.348349 0.380347 0.344473 0.023 Uiso 1 1 calc R U . . .
N3 N 0.01989(12) 0.84828(18) 0.41605(11) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.02855(11) 0.71480(18) 0.43361(11) 0.0158(4) Uani 1 1 d . . . . .
H4A H 0.005887 0.674494 0.465664 0.019 Uiso 1 1 calc R U . . .
N1A N 0.47058(11) 0.34704(18) 0.57085(11) 0.0153(4) Uani 1 1 d . . . . .
N2A N 0.38628(12) 0.32898(19) 0.56680(11) 0.0178(4) Uani 1 1 d . . . . .
H2AA H 0.338951 0.363749 0.528737 0.021 Uiso 1 1 calc R U . . .
C1 C 0.30127(14) 0.6265(2) 0.41564(13) 0.0157(4) Uani 1 1 d . . . . .
H1A H 0.307181 0.693295 0.455660 0.019 Uiso 1 1 calc R U . . .
C2 C 0.23208(14) 0.6244(2) 0.33890(12) 0.0143(4) Uani 1 1 d . . . . .
C3 C 0.24965(14) 0.5106(2) 0.30244(14) 0.0191(5) Uani 1 1 d . . . . .
H3B H 0.215152 0.478351 0.249733 0.023 Uiso 1 1 calc R U . . .
C4 C 0.06448(14) 0.8660(2) 0.36643(13) 0.0156(4) Uani 1 1 d . . . . .
H4B H 0.070159 0.950386 0.343389 0.019 Uiso 1 1 calc R U . . .
C5 C 0.10132(14) 0.7458(2) 0.35284(13) 0.0144(4) Uani 1 1 d . . . . .
C6 C 0.07591(14) 0.6511(2) 0.39620(13) 0.0162(4) Uani 1 1 d . . . . .
H6A H 0.089380 0.557338 0.399268 0.019 Uiso 1 1 calc R U . . .
C7 C 0.15742(14) 0.7242(2) 0.30234(13) 0.0167(4) Uani 1 1 d . . . . .
H7A H 0.118423 0.691733 0.248019 0.020 Uiso 1 1 calc R U . . .
H7B H 0.183159 0.811914 0.295332 0.020 Uiso 1 1 calc R U . . .
C1A C 0.52092(14) 0.2771(2) 0.63617(13) 0.0162(4) Uani 1 1 d . . . . .
H1AA H 0.584137 0.270503 0.654610 0.019 Uiso 1 1 calc R U . . .
C2A C 0.46910(14) 0.2148(2) 0.67404(13) 0.0148(4) Uani 1 1 d . . . . .
C3A C 0.38284(15) 0.2520(2) 0.62740(13) 0.0185(5) Uani 1 1 d . . . . .
H3AA H 0.330482 0.227482 0.636577 0.022 Uiso 1 1 calc R U . . .
C7A C 0.500000 0.1312(3) 0.750000 0.0184(6) Uani 1 2 d S T P . .
H7AA H 0.450340 0.072211 0.749748 0.028 Uiso 0.5 1 calc R U P . .
H7AB H 0.549660 0.072210 0.750252 0.028 Uiso 0.5 1 calc R U P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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
N1A Zn1 N1A 180.0 5_666 . ?
N1A Zn1 N1 91.00(7) 5_666 5_666 ?
N1A Zn1 N1 89.00(7) . 5_666 ?
N1A Zn1 N1 89.00(7) 5_666 . ?
N1A Zn1 N1 91.00(7) . . ?
N1 Zn1 N1 180.00(9) 5_666 . ?
N1A Zn1 N3 87.79(7) 5_666 3_545 ?
N1A Zn1 N3 92.21(7) . 3_545 ?
N1 Zn1 N3 87.53(6) 5_666 3_545 ?
N1 Zn1 N3 92.47(6) . 3_545 ?
N1A Zn1 N3 92.21(7) 5_666 7_566 ?
N1A Zn1 N3 87.79(7) . 7_566 ?
N1 Zn1 N3 92.47(6) 5_666 7_566 ?
N1 Zn1 N3 87.53(6) . 7_566 ?
N3 Zn1 N3 180.0 3_545 7_566 ?
F4 B1 F3 109.1(2) . . ?
F4 B1 F1 110.7(2) . . ?
F3 B1 F1 107.2(2) . . ?
F4 B1 F2 110.1(2) . . ?
F3 B1 F2 109.3(2) . . ?
F1 B1 F2 110.4(2) . . ?
C1 N1 N2 104.01(17) . . ?
C1 N1 Zn1 131.77(15) . . ?
N2 N1 Zn1 118.75(13) . . ?
C3 N2 N1 112.70(18) . . ?
C3 N2 H2A 123.7 . . ?
N1 N2 H2A 123.7 . . ?
C4 N3 N4 104.17(16) . . ?
C4 N3 Zn1 126.97(15) . 3_455 ?
N4 N3 Zn1 122.14(13) . 3_455 ?
C6 N4 N3 111.84(17) . . ?
C6 N4 H4A 124.1 . . ?
N3 N4 H4A 124.1 . . ?
C1A N1A N2A 104.55(17) . . ?
C1A N1A Zn1 133.21(14) . . ?
N2A N1A Zn1 120.37(13) . . ?
C3A N2A N1A 112.17(18) . . ?
C3A N2A H2AA 123.9 . . ?
N1A N2A H2AA 123.9 . . ?
N1 C1 C2 111.78(19) . . ?
N1 C1 H1A 124.1 . . ?
C2 C1 H1A 124.1 . . ?
C3 C2 C1 103.99(19) . . ?
C3 C2 C7 127.1(2) . . ?
C1 C2 C7 128.9(2) . . ?
N2 C3 C2 107.5(2) . . ?
N2 C3 H3B 126.2 . . ?
C2 C3 H3B 126.2 . . ?
N3 C4 C5 111.84(19) . . ?
N3 C4 H4B 124.1 . . ?
C5 C4 H4B 124.1 . . ?
C6 C5 C4 104.41(18) . . ?
C6 C5 C7 127.7(2) . . ?
C4 C5 C7 127.9(2) . . ?
N4 C6 C5 107.73(19) . . ?
N4 C6 H6A 126.1 . . ?
C5 C6 H6A 126.1 . . ?
C2 C7 C5 113.34(18) . . ?
C2 C7 H7A 108.9 . . ?
C5 C7 H7A 108.9 . . ?
C2 C7 H7B 108.9 . . ?
C5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1A C1A C2A 111.68(19) . . ?
N1A C1A H1AA 124.2 . . ?
C2A C1A H1AA 124.2 . . ?
C3A C2A C1A 104.06(19) . . ?
C3A C2A C7A 127.61(17) . . ?
C1A C2A C7A 128.28(18) . . ?
N2A C3A C2A 107.53(18) . . ?
N2A C3A H3AA 126.2 . . ?
C2A C3A H3AA 126.2 . . ?
C2A C7A C2A 113.2(3) 2_656 . ?
C2A C7A H7AA 108.9 2_656 . ?
C2A C7A H7AA 108.9 . . ?
C2A C7A H7AB 108.9 2_656 . ?
C2A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
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
Zn1 N1A 2.1340(18) 5_666 ?
Zn1 N1A 2.1340(18) . ?
Zn1 N1 2.1882(18) 5_666 ?
Zn1 N1 2.1883(18) . ?
Zn1 N3 2.2246(17) 3_545 ?
Zn1 N3 2.2246(17) 7_566 ?
B1 F4 1.367(3) . ?
B1 F3 1.383(3) . ?
B1 F1 1.384(3) . ?
B1 F2 1.398(3) . ?
N1 C1 1.343(3) . ?
N1 N2 1.353(3) . ?
N2 C3 1.337(3) . ?
N2 H2A 0.8800 . ?
N3 C4 1.343(3) . ?
N3 N4 1.352(2) . ?
N4 C6 1.343(3) . ?
N4 H4A 0.8800 . ?
N1A C1A 1.337(3) . ?
N1A N2A 1.347(2) . ?
N2A C3A 1.339(3) . ?
N2A H2AA 0.8800 . ?
C1 C2 1.405(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(3) . ?
C2 C7 1.505(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4B 0.9500 . ?
C5 C6 1.370(3) . ?
C5 C7 1.511(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1A C2A 1.398(3) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.378(3) . ?
C2A C7A 1.503(3) . ?
C3A H3AA 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
