<i>trans</i>-Bis(<i>N</i>-{2-[2-(3-methyl-1<i>H</i>-pyrazol-5-yl-κ<i>N</i>^2^)acetamido-κ<i>O</i>]phenyl}benzamide)bis(perchlorato-κ<i>O</i>)copper(II)
Chkirate, Karim; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170285–; doi:10.1107/S2414314617002851

data_1545382
_publ_section_title
;
 <i>trans</i>-Bis(<i>N</i>-{2-[2-(3-methyl-1<i>H</i>-pyrazol-5-yl-\k<i>N</i>^2^)acetamido-\k<i>O</i>]phenyl}benzamide)bis(perchlorato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           ZQ4016
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170285
_journal_paper_doi               10.1107/S2414314617002851
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C19 H18 N4 O2)2 (Cl O4)2]'
_chemical_formula_moiety         'C38 H36 Cl2 Cu N8 O12'
_chemical_formula_sum            'C38 H36 Cl2 Cu N8 O12'
_chemical_formula_weight         931.19
_chemical_name_systematic
<i>trans</i>-Bis(<i>N</i>-{2-[2-(3-methyl-1<i>H</i>-pyrazol-5-yl-\k<i>N</i>^2^)acetamido-\k<i>O</i>]phenyl}benzamide)bis(perchlorato-\k<i>O</i>)copper(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.4060(10)
_cell_angle_beta                 86.2400(10)
_cell_angle_gamma                67.8950(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6572(2)
_cell_length_b                   8.8108(2)
_cell_length_c                   14.2054(3)
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.9062
_cell_measurement_theta_min      5.5014
_cell_volume                     986.78(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL 2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7804
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         71.939
_diffrn_reflns_theta_min         3.165
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'pale green-blue'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0604P)^2^+0.5402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2999
_reflns_number_total             3702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1545382
_cod_database_fobs_code          1545382
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              65518
_shelx_res_checksum              93180