Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>)(oxalato-κ^2^<i>O</i>,<i>O</i>')copper(II)
Buvailo, Andrii I.; Tomyn, Stefania V.; Haukka, Matti; Pavlenko, Vadim A.; Fritsky, Igor O.; Acta Crystallographica Section E 64 (2008) m37–m38; doi:10.1107/S1600536807058928

data_2217128
_publ_section_title
Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>)(oxalato-\k^2^<i>O</i>,<i>O</i>')copper(II)
_journal_coeditor_code           HY2100
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m37
_journal_page_last               m38
_journal_paper_doi               10.1107/S1600536807058928
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C2 O4) (C5 H8 N2)2 (H2 O)]'
_chemical_formula_moiety         'C12 H18 Cu N4 O5'
_chemical_formula_sum            'C12 H18 Cu N4 O5'
_chemical_formula_weight         361.84
_chemical_name_systematic
;
Aquabis(3,5-dimethyl-1H-pyrazole-\kN)(oxalato-\k^2^O,O')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           SHELXL-97
_cell_angle_alpha                77.007(4)
_cell_angle_beta                 89.189(6)
_cell_angle_gamma                62.436(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2597(6)
_cell_length_b                   8.4010(8)
_cell_length_c                   12.2288(11)
_cell_measurement_reflns_used    33067
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     729.00(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11529
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+4.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                3186
_reflns_number_total             3765
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2100.cif
_cod_data_source_block           I
_cod_original_cell_volume        729.00(11)
_cod_database_code               2217128
_cod_database_fobs_code          2217128