The crystal structure of chlorido(2-(1H-pyrazol-3-yl)phenolato-κ2 N,O)(2-(1H-pyrazol-3-yl)phenol-κN)copper(II), C18H15ClCuN4O2
Li, Wu-Wu; Zheng, Min-Yan; Zhang, Zun-Ting; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 735–737; doi:10.1515/ncrs-2018-0086

data_8106279
_publ_section_title
;
 The crystal structure of chlorido(2-(1H-pyrazol-3-yl)phenolato-\k2
 N,O)(2-(1H-pyrazol-3-yl)phenol-\kN)copper(II), C18H15ClCuN4O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              735
_journal_page_last               737
_journal_paper_doi               10.1515/ncrs-2018-0086
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C36 H30 Cl2 Cu2 N8 O4'
_chemical_formula_sum            'C36 H30 Cl2 Cu2 N8 O4'
_chemical_formula_weight         836.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.478(7)
_cell_angle_beta                 110.358(8)
_cell_angle_gamma                99.727(6)
_cell_formula_units_Z            1
_cell_length_a                   8.938(3)
_cell_length_b                   9.228(3)
_cell_length_c                   12.127(6)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.48
_cell_volume                     865.0(6)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4350
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.7819
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0504
_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/[\s^2^(Fo^2^)+(0.0795P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2287
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0086_suppl.cif
_cod_data_source_block           I
_cod_database_code               8106279
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              45120
_shelx_hkl_checksum              20564