Bis{2-[bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]pyridine-κ<i>N</i>}copper(II) dinitrate
Liu, Jia-Cheng; Guo, Guo-Zhe; Xiao, Chao-Hu; Song, Xue-Yan; Li, Meng; Acta Crystallographica Section E 67 (2011) m1691–; doi:10.1107/S1600536811045636

data_2232647
_publ_section_title
;
 Bis{2-[bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]pyridine-\k<i>N</i>}copper(II)
 dinitrate
;
_journal_coeditor_code           FF2036
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1691
_journal_paper_doi               10.1107/S1600536811045636
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C16 H19 N5)2] (N O3)2'
_chemical_formula_moiety         'C32 H38 Cu N10 2+, 2(N O3 -)'
_chemical_formula_sum            'C32 H38 Cu N12 O6'
_chemical_formula_weight         750.28
_chemical_name_systematic
;
Bis{2-[bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]pyridine-
\k<i>N</i>}copper(II) dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.348(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.819(6)
_cell_length_b                   10.918(3)
_cell_length_c                   17.592(4)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.20
_cell_volume                     3523.1(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12411
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+5.0393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                2601
_reflns_number_total             3266
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        3523.0(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232647
_cod_database_fobs_code          2232647