Two Cu^II^ complexes of 3,4,5-trimethyl-1<i>H</i>-pyrazole
Vincent, Collin J.; Giles, Ian D.; Deschamps, Jeffrey R.; Acta Crystallographica Section E 74 (2018) 357–362; doi:10.1107/S2056989018002359

data_2242391
_publ_section_title
;
 Two Cu^II^ complexes of 3,4,5-trimethyl-1<i>H</i>-pyrazole
;
_journal_coeditor_code           VM2208
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              357
_journal_page_last               362
_journal_paper_doi               10.1107/S2056989018002359
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 Cl4 (C6 H10 N2)4]'
_chemical_formula_moiety         'C24 H40 Cl4 Cu2 N8'
_chemical_formula_sum            'C24 H40 Cl4 Cu2 N8'
_chemical_formula_weight         709.52
_chemical_name_systematic
;
Di-\m-chlorido-bis[chloridobis(3,4,5-trimethyl-1<i>H</i>-pyrazole-\
\k<i>N</i>^2^)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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.408(4)
_cell_angle_beta                 69.978(4)
_cell_angle_gamma                64.097(4)
_cell_formula_units_Z            1
_cell_length_a                   8.887(3)
_cell_length_b                   9.460(3)
_cell_length_c                   11.214(3)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55.074
_cell_measurement_theta_min      5.780
_cell_volume                     794.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014) and XPREP (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and XSEED (Barbour, 2001)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         3.747
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2472
_reflns_number_total             3620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2208sup1.cif
_cod_data_source_block           1
_cod_database_code               2242391
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              38474
_shelx_res_checksum              82604
_cod_database_fobs_code 2242391