Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) dihydrate
Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin; Acta Crystallographica Section E 67 (2011) m682–; doi:10.1107/S1600536811015169

data_2230529
_publ_section_title
;
 Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II)
 dihydrate
;
_journal_coeditor_code           XU5195
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m682
_journal_paper_doi               10.1107/S1600536811015169
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C4 H4 O5) (C5 H8 N2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C14 H22 Cu N4 O6, 2(H2 O)'
_chemical_formula_sum            'C14 H26 Cu N4 O8'
_chemical_formula_weight         441.93
_chemical_name_systematic
;
Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(oxydiacetato-
\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) dihydrate
;
_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                92.219(2)
_cell_angle_beta                 104.880(2)
_cell_angle_gamma                93.769(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5502(12)
_cell_length_b                   10.6264(17)
_cell_length_c                   12.687(2)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     980.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5085
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0597P)^2^+1.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2663
_reflns_number_total             3389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5195.cif
_cod_data_source_block           I
_cod_database_code               2230529
_cod_database_fobs_code          2230529