Bis(dimethylamine-κ<i>N</i>)bis[4-(1,2,4-triazol-1-yl)benzoato-κ<i>O</i>]copper(II)
Liu, Lin; Han, Zheng-Bo; IUCrData 7 (2022) x220046–; doi:10.1107/S2414314622000463

data_1565985
_publ_section_title
;
 Bis(dimethylamine-\k<i>N</i>)bis[4-(1,2,4-triazol-1-yl)benzoato-\k<i>O</i>]copper(II)
;
_journal_coeditor_code           WM4159
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x220046
_journal_paper_doi               10.1107/S2414314622000463
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '[Cu (C9 H6 N3 O2)2 (C2 H7 N)2]'
_chemical_formula_moiety         'C22 H26 Cu N8 O4'
_chemical_formula_sum            'C22 H26 Cu N8 O4'
_chemical_formula_weight         530.06
_chemical_name_systematic
Bis(dimethylamine-\k<i>N</i>)bis[4-(1,2,4-triazol-1-yl)benzoato-\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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                72.595(2)
_cell_angle_beta                 89.376(2)
_cell_angle_gamma                87.805(2)
_cell_formula_units_Z            1
_cell_length_a                   6.3657(5)
_cell_length_b                   8.1428(7)
_cell_length_c                   12.1896(11)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.62
_cell_volume                     602.47(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.623
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0482P)^2^+0.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                2345
_reflns_number_total             2727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4159sup1.cif
_cod_data_source_block           I
_cod_database_code               1565985
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.784
_shelx_hkl_checksum              67010
_shelx_res_checksum              14545
_cod_database_fobs_code 1565985