Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(malonato-κ^2^<i>O</i>,<i>O</i>')copper(II) dihydrate
Xiong, Ya; Tong, Mingliang; An, Taicheng; Karlsson, Hans T.; Acta Crystallographica Section C 57 (2001) 1385–1387; doi:10.1107/S0108270101015116

data_2012364
_publ_section_title
;Aquabis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(malonato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1385
_journal_page_last               1387
_journal_paper_doi               10.1107/S0108270101015116
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C3 H2 O4) (C5 H8 N2)2 (H2 O)] , 2H2 O'
_chemical_formula_moiety         'Cu C13 H20 O5 N4 , 2H2 O'
_chemical_formula_sum            'C13 H24 Cu N4 O7'
_chemical_formula_weight         411.90
_chemical_name_systematic
;
Aquabis(3,5-dimethyl-1H-pyrazole-N^2^)(malonato-O,O')copper(II) dihydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.000(7)
_cell_length_b                   8.531(3)
_cell_length_c                   9.369(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     1918.2(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .058
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2821
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  .686
_exptl_absorpt_correction_T_min  .523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y-scan (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .32
_refine_diff_density_max         .36
_refine_diff_density_min         -.43
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .111
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0781P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .134
_refine_ls_wR_factor_ref         .157
_reflns_number_gt                1654
_reflns_number_total             2705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012364
_cod_database_fobs_code          2012364