#------------------------------------------------------------------------------
#$Date: 2022-05-03 04:42:45 +0300 (Tue, 03 May 2022) $
#$Revision: 274828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244880.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_7244880
loop_
_publ_author_name
'Lee, Hyemin'
'Kim, Min-Yeong'
'Lee, Haeri'
_publ_section_title
;
 Structural and anionic effects of microcrystalline Zn-CPs on
 4-nitrophenol sensing performances
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              12957
_journal_page_last               12966
_journal_paper_doi               10.1039/D2RA01239A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C30 H36 B2 F8 N12 Zn'
_chemical_formula_sum            'C30 H36 B2 F8 N12 Zn'
_chemical_formula_weight         803.70
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.1766(12)
_cell_length_b                   12.1766(12)
_cell_length_c                   6.9569(11)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.928
_cell_volume                     893.30(19)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7609
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.928
_diffrn_source                   'I\^I1/4S 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0666
_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)+(0.0600P)²+1.3706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1102
_reflns_number_total             1365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01239a2.cif
_cod_data_source_block           01-BF4_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        893.3(2)
_cod_database_code               7244880
_shelx_shelxl_version_number     2018/3
_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   0.937
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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_1 Zn 0.000000 0.000000 0.000000 0.0256(3) Uani 1 6 d S T P . .
N1_2 N 0.1678(3) 0.0498(3) 0.1755(4) 0.0324(7) Uani 1 1 d . . . . .
N2_2 N 0.3564(3) 0.0814(3) 0.2560(4) 0.0357(8) Uani 1 1 d . . . . .
C1_2 C 0.2497(3) 0.0091(4) 0.1563(5) 0.0345(8) Uani 1 1 d . . . . .
H1_2 H 0.234815 -0.062281 0.081301 0.041 Uiso 1 1 calc R U . . .
C2_2 C 0.2257(4) 0.1528(4) 0.2960(5) 0.0360(9) Uani 1 1 d . . . . .
H2_2 H 0.189755 0.202233 0.338060 0.043 Uiso 1 1 calc R U . . .
C3_2 C 0.3416(4) 0.1731(4) 0.3453(6) 0.0408(9) Uani 1 1 d . . . . .
H3_2 H 0.401394 0.238423 0.426456 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.4681(4) 0.0654(5) 0.2666(6) 0.0510(12) Uani 1 1 d . . . . .
H4A_2 H 0.542209 0.140739 0.210577 0.061 Uiso 1 1 calc R U . . .
H4B_2 H 0.452505 -0.009654 0.190119 0.061 Uiso 1 1 calc R U . . .
C5_2 C 0.4966(4) 0.0487(4) 0.4689(6) 0.0452(10) Uani 1 1 d . . . . .
H5_2 H 0.510693 0.113216 0.558691 0.054 Uiso 1 1 calc R U . . .
F1_3 F 0.666667 0.333333 0.6473(10) 0.103(2) Uani 1 3 d S T P . .
F2_3 F 0.5438(4) 0.2890(4) 0.9010(7) 0.1172(15) Uani 1 1 d . . . . .
B1_3 B 0.666667 0.333333 0.8546(16) 0.062(3) Uani 1 3 d S T 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'
N N 0.0061 0.0033 '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'
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
N1_2 Zn1_1 N1_2_$3 91.91(11) 4 5 ?
N1_2 Zn1_1 N1_2_$2 88.09(11) 4 2 ?
N1_2 Zn1_1 N1_2_$2 180.00(13) 5 2 ?
N1_2 Zn1_1 N1_2_$5 91.91(11) 4 6 ?
N1_2 Zn1_1 N1_2_$5 91.91(11) 5 6 ?
N1_2 Zn1_1 N1_2_$5 88.09(11) 2 6 ?
N1_2 Zn1_1 N1_2_$4 88.09(11) 4 3 ?
N1_2 Zn1_1 N1_2_$4 88.09(11) 5 3 ?
N1_2 Zn1_1 N1_2_$4 91.91(11) 2 3 ?
N1_2 Zn1_1 N1_2_$4 180.00(14) 6 3 ?
N1_2 Zn1_1 N1_2 180.0 4 . ?
N1_2 Zn1_1 N1_2 88.08(11) 5 . ?
N1_2 Zn1_1 N1_2 91.92(11) 2 . ?
N1_2 Zn1_1 N1_2 88.09(11) 6 . ?
N1_2 Zn1_1 N1_2 91.91(11) 3 . ?
C1_2 N1_2 C2_2 105.3(3) . . ?
C1_2 N1_2 Zn1_1 127.8(3) . . ?
C2_2 N1_2 Zn1_1 125.1(2) . . ?
C1_2 N2_2 C3_2 106.9(3) . . ?
C1_2 N2_2 C4_2 126.6(4) . . ?
C3_2 N2_2 C4_2 126.5(3) . . ?
N1_2 C1_2 N2_2 111.4(3) . . ?
N1_2 C1_2 H1_2 124.3 . . ?
N2_2 C1_2 H1_2 124.3 . . ?
C3_2 C2_2 N1_2 109.5(3) . . ?
C3_2 C2_2 H2_2 125.2 . . ?
N1_2 C2_2 H2_2 125.2 . . ?
C2_2 C3_2 N2_2 106.8(3) . . ?
C2_2 C3_2 H3_2 126.6 . . ?
N2_2 C3_2 H3_2 126.6 . . ?
N2_2 C4_2 C5_2 111.1(3) . . ?
N2_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
N2_2 C4_2 H4B_2 109.4 . . ?
C5_2 C4_2 H4B_2 109.4 . . ?
H4A_2 C4_2 H4B_2 108.0 . . ?
C5_2 C5_2 C4_2 124.3(6) 4_656 . ?
C5_2 C5_2 H5_2 117.8 4_656 . ?
C4_2 C5_2 H5_2 117.8 . . ?
F2_3 B1_3 F2_3 114.5(4) 3_665 . ?
F2_3 B1_3 F2_3_$7 114.5(4) 3_665 2_655 ?
F2_3 B1_3 F2_3_$7 114.5(4) . 2_655 ?
F2_3 B1_3 F1_3 103.8(5) 3_665 . ?
F2_3 B1_3 F1_3 103.8(5) . . ?
F2_3 B1_3 F1_3 103.8(5) 2_655 . ?
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_1 N1_2_$1 2.189(3) 4 ?
Zn1_1 N1_2_$3 2.189(3) 5 ?
Zn1_1 N1_2_$2 2.189(3) 2 ?
Zn1_1 N1_2_$5 2.189(3) 6 ?
Zn1_1 N1_2_$4 2.189(3) 3 ?
Zn1_1 N1_2 2.189(3) . ?
N1_2 C1_2 1.324(4) . ?
N1_2 C2_2 1.374(5) . ?
N2_2 C1_2 1.342(5) . ?
N2_2 C3_2 1.366(5) . ?
N2_2 C4_2 1.469(5) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.350(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.488(6) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C5_2_$6 1.303(9) 4_656 ?
C5_2 H5_2 0.9500 . ?
F1_3 B1_3 1.442(13) . ?
F2_3 B1_3 1.351(5) . ?
