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_2242392
_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          '[Cu (C6 H10 N2)4 (H2 O)] (N O3)2'
_chemical_formula_moiety         'C24 H42 Cu N8 O, 2(N O3)'
_chemical_formula_sum            'C24 H42 Cu N10 O7'
_chemical_formula_weight         646.21
_chemical_name_systematic
'Aquatetrakis(3,4,5-trimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II) dinitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.651(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.107(7)
_cell_length_b                   7.8939(16)
_cell_length_c                   20.472(4)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.806
_cell_measurement_theta_min      5.549
_cell_volume                     3170.5(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0568
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13530
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0445
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2719
_reflns_number_total             3636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2208sup1.cif
_cod_data_source_block           2
_cod_database_code               2242392
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              32745
_shelx_res_checksum              61464
_cod_database_fobs_code 2242392