Crystal structure of <i>trans</i>-diaquabis(1<i>H</i>-pyrazole-3-carboxylato-κ^2^<i>N</i>,<i>O</i>)copper(II) dihydrate
Reinoso, Santiago; Artetxe, Beñat; Castillo, Oscar; Luque, Antonio; Gutiérrez-Zorrilla, Juan M.; Acta Crystallographica Section E 71 (2015) m232–m233; doi:10.1107/S2056989015021593

data_2241344
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-diaquabis(1<i>H</i>-pyrazole-3-carboxylato-\k^2^<i>N</i>,<i>O</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           IM2473
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m232
_journal_page_last               m233
_journal_paper_doi               10.1107/S2056989015021593
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C4 H3 N2 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C8 H10 Cu N4 O6, 2(H2 O)'
_chemical_formula_sum            'C8 H14 Cu N4 O8'
_chemical_formula_weight         357.77
_chemical_name_systematic
'<i>trans</i>-Diaquabis(1<i>H</i>-pyrazole-3-carboxylato-\k^2^<i>N</i>,<i>O</i>)copper(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.856(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4780(4)
_cell_length_b                   21.5757(10)
_cell_length_c                   4.8937(3)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.671
_cell_measurement_theta_min      4.068
_cell_volume                     657.96(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova Single source at offset'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4452
_diffrn_reflns_theta_full        69
_diffrn_reflns_theta_max         69
_diffrn_reflns_theta_min         4.1
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.81688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2011)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1089
_reflns_number_total             1216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2473sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        657.96(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241344