Bis(acetato-κ^2^<i>O</i>,<i>O</i>')bis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)
Davydenko, Yuliya M.; Fritsky, Igor O.; Pavlenko, Vadim O.; Meyer, Franc; Dechert, Sebastian; Acta Crystallographica Section E 65 (2009) m691–m692; doi:10.1107/S1600536809019400

data_2222069
_publ_section_title
Bis(acetato-\k^2^<i>O</i>,<i>O</i>')bis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)copper(II)
_journal_coeditor_code           HY2196
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m691
_journal_page_last               m692
_journal_paper_doi               10.1107/S1600536809019400
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C5 H8 N2)2]'
_chemical_formula_moiety         'C14 H22 Cu N4 O4'
_chemical_formula_sum            'C14 H22 Cu N4 O4'
_chemical_formula_weight         373.90
_chemical_name_systematic
;
Bis(acetato-\k^2^O,O')bis(3,5-dimethyl-1<i>H</i>-pyrazole-
\k<i>N</i>^2^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                110.755(9)
_cell_angle_beta                 100.901(10)
_cell_angle_gamma                99.383(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2861(11)
_cell_length_b                   10.1684(12)
_cell_length_c                   10.3139(13)
_cell_measurement_reflns_used    7882
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.19
_cell_volume                     865.7(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0387
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0405P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3129
_reflns_number_total             3713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2196.cif
_cod_data_source_block           I
_cod_database_code               2222069
_cod_database_fobs_code          2222069