#------------------------------------------------------------------------------
#$Date: 2023-03-04 10:48:54 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712516.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_7712516
loop_
_publ_author_name
'Hsieh, Chang-Chih'
'Liao, Po-Kuang'
'Chen, Chia-Wei'
'Chiang, Ming-Hsi'
'Horng, Yih-Chern'
_publ_section_title
;
 The effect of anions in the synthesis and structure of pyrazolylamidino
 copper(II) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00103B
_journal_year                    2023
_chemical_formula_sum            'C12 H18 B2 Cu F8 N6'
_chemical_formula_weight         483.48
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.692(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2314(3)
_cell_length_b                   19.6874(8)
_cell_length_c                   8.2359(4)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.81
_cell_volume                     957.09(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12644
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.742
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0383
_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)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1881
_reflns_number_total             2472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00103b2.cif
_cod_data_source_block           Cpd8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712516
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N3 N 0.3494(3) 0.58422(9) 0.5404(2) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.2058 0.5927 0.4852 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4717(4) 0.62504(10) 0.6501(3) 0.0209(4) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.02178(14) Uani 1 2 d S . P . .
N2 N 0.6907(3) 0.60142(9) 0.7368(2) 0.0217(4) Uani 1 1 d . . . . .
N1 N 0.7543(3) 0.54124(8) 0.6830(2) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.8663(4) 0.62896(12) 0.8634(3) 0.0276(5) Uani 1 1 d . . . . .
H3A H 0.8646 0.6707 0.9207 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4184(4) 0.69450(11) 0.6980(3) 0.0287(5) Uani 1 1 d . . . . .
H5A H 0.5342 0.7264 0.6842 0.034 Uiso 1 1 calc R U . . .
H5B H 0.4302 0.6944 0.8208 0.034 Uiso 1 1 calc R U . . .
C1 C 0.9671(4) 0.53203(12) 0.7775(3) 0.0282(5) Uani 1 1 d . . . . .
H1 H 1.0564 0.4940 0.7686 0.034 Uiso 1 1 calc R U . . .
C2 C 1.0441(4) 0.58583(12) 0.8928(3) 0.0314(6) Uani 1 1 d . . . . .
H2 H 1.1905 0.5910 0.9746 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1863(5) 0.72090(12) 0.5950(3) 0.0347(6) Uani 1 1 d . . . . .
H6A H 0.1755 0.7240 0.4739 0.052 Uiso 1 1 calc R U . . .
H6B H 0.1635 0.7660 0.6371 0.052 Uiso 1 1 calc R U . . .
H6C H 0.0698 0.6898 0.6074 0.052 Uiso 1 1 calc R U . . .
F4 F 0.5691(3) 0.65402(8) 0.10370(18) 0.0428(4) Uani 1 1 d . . . . .
F2 F 0.6562(3) 0.66961(7) 0.38999(18) 0.0362(4) Uani 1 1 d . . . . .
F3 F 0.9156(2) 0.62422(8) 0.2784(2) 0.0406(4) Uani 1 1 d . . . . .
F1 F 0.6071(3) 0.56272(7) 0.2770(2) 0.0449(4) Uani 1 1 d . . . . .
B1 B 0.6850(5) 0.62851(13) 0.2629(3) 0.0273(6) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 '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
C4 N3 Cu1 116.18(16) . . ?
N3 C4 N2 114.73(19) . . ?
N3 C4 C5 129.6(2) . . ?
N2 C4 C5 115.65(19) . . ?
N1 Cu1 N1 180.0 . 3_666 ?
N1 Cu1 N3 99.45(8) . 3_666 ?
N1 Cu1 N3 80.55(7) 3_666 3_666 ?
N1 Cu1 N3 80.55(7) . . ?
N1 Cu1 N3 99.45(7) 3_666 . ?
N3 Cu1 N3 180.0 3_666 . ?
N1 Cu1 F1 91.14(7) . . ?
N1 Cu1 F1 88.86(7) 3_666 . ?
N3 Cu1 F1 92.17(6) 3_666 . ?
N3 Cu1 F1 87.83(6) . . ?
C3 N2 N1 110.41(19) . . ?
C3 N2 C4 132.19(19) . . ?
N1 N2 C4 117.29(17) . . ?
C1 N1 N2 105.62(18) . . ?
C1 N1 Cu1 143.40(15) . . ?
N2 N1 Cu1 110.97(13) . . ?
N2 C3 C2 107.4(2) . . ?
C4 C5 C6 114.8(2) . . ?
N1 C1 C2 111.0(2) . . ?
C3 C2 C1 105.7(2) . . ?
B1 F1 Cu1 134.86(14) . . ?
F2 B1 F4 110.7(2) . . ?
F2 B1 F1 110.3(2) . . ?
F4 B1 F1 109.1(2) . . ?
F2 B1 F3 110.2(2) . . ?
F4 B1 F3 108.6(2) . . ?
F1 B1 F3 108.0(2) . . ?
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
N3 C4 1.265(3) . ?
N3 Cu1 1.9853(18) . ?
C4 N2 1.402(3) . ?
C4 C5 1.490(3) . ?
Cu1 N1 1.9777(18) . ?
Cu1 N1 1.9777(18) 3_666 ?
Cu1 N3 1.9852(18) 3_666 ?
Cu1 F1 2.4758(14) . ?
N2 C3 1.359(3) . ?
N2 N1 1.367(2) . ?
N1 C1 1.317(3) . ?
C3 C2 1.355(3) . ?
C5 C6 1.515(3) . ?
C1 C2 1.401(3) . ?
F4 B1 1.374(3) . ?
F2 B1 1.379(3) . ?
F3 B1 1.404(3) . ?
F1 B1 1.401(3) . ?
