#------------------------------------------------------------------------------
#$Date: 2023-03-04 10:48:54 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712512.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_7712512
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            'C6 H9 Cl2 Cu N3'
_chemical_formula_weight         257.61
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.120(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4981(3)
_cell_length_b                   6.8635(3)
_cell_length_c                   16.2694(6)
_cell_measurement_reflns_used    2367
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.50
_cell_volume                     924.17(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.692
_diffrn_reflns_theta_min         2.504
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0306
_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/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1877
_reflns_number_total             2391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00103b2.cif
_cod_data_source_block           Cpd4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712512
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.70993(4) 0.61509(4) 0.16689(2) 0.01982(12) Uani 1 1 d . . . . .
Cl1 Cl 0.89078(7) 0.76310(9) 0.10587(4) 0.02217(15) Uani 1 1 d . . . . .
Cl2 Cl 0.89519(8) 0.47988(10) 0.27254(4) 0.02715(16) Uani 1 1 d . . . . .
C2 C 0.3127(3) 0.7710(4) -0.03248(17) 0.0272(6) Uani 1 1 d . . . . .
H2 H 0.255812 0.828451 -0.082156 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3892(3) 0.5071(4) 0.16331(15) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.2503(3) 0.6746(4) 0.02607(17) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.141428 0.654298 0.024338 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2387(3) 0.4273(4) 0.18221(18) 0.0275(6) Uani 1 1 d . . . . .
H5A H 0.155330 0.526609 0.170832 0.033 Uiso 1 1 calc R U . . .
H5B H 0.258655 0.394876 0.241707 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4816(3) 0.7655(4) -0.00193(16) 0.0220(5) Uani 1 1 d . . . . .
H1 H 0.555478 0.821030 -0.029276 0.026 Uiso 1 1 calc R U . . .
N1 N 0.5213(3) 0.6714(3) 0.07037(13) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.3783(3) 0.6132(3) 0.08802(13) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.5314(3) 0.4904(3) 0.20692(14) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.550454 0.425668 0.253398 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1781(4) 0.2455(5) 0.12995(19) 0.0356(7) Uani 1 1 d . . . . .
H6A H 0.157973 0.276844 0.070979 0.053 Uiso 1 1 calc R U . . .
H6B H 0.079894 0.200863 0.143451 0.053 Uiso 1 1 calc R U . . .
H6C H 0.258401 0.144883 0.142683 0.053 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N3 Cu1 N1 78.75(9) . . ?
N3 Cu1 Cl2 91.49(6) . . ?
N1 Cu1 Cl2 166.22(6) . . ?
N3 Cu1 Cl1 172.82(6) . . ?
N1 Cu1 Cl1 94.13(6) . . ?
Cl2 Cu1 Cl1 95.37(2) . . ?
C3 C2 C1 105.5(2) . . ?
N3 C4 N2 113.7(2) . . ?
N3 C4 C5 127.6(2) . . ?
N2 C4 C5 118.7(2) . . ?
C2 C3 N2 107.1(2) . . ?
C4 C5 C6 112.5(2) . . ?
N1 C1 C2 111.3(2) . . ?
C1 N1 N2 105.7(2) . . ?
C1 N1 Cu1 142.10(19) . . ?
N2 N1 Cu1 111.61(15) . . ?
N1 N2 C3 110.5(2) . . ?
N1 N2 C4 116.5(2) . . ?
C3 N2 C4 133.0(2) . . ?
C4 N3 Cu1 118.99(19) . . ?
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
Cu1 N3 1.977(2) . ?
Cu1 N1 2.011(2) . ?
Cu1 Cl2 2.2508(7) . ?
Cu1 Cl1 2.2522(7) . ?
C2 C3 1.362(4) . ?
C2 C1 1.408(4) . ?
C4 N3 1.260(3) . ?
C4 N2 1.410(3) . ?
C4 C5 1.486(4) . ?
C3 N2 1.370(3) . ?
C5 C6 1.532(4) . ?
C1 N1 1.317(3) . ?
N1 N2 1.370(3) . ?
