<i>trans</i>-Diaquabis(pyridazine-3-carboxylato-κ^2^<i>N</i>^2^,<i>O</i>)copper(II)
Pache, Aroa; Iturrospe, Amaia; San Felices, Leire; Reinoso, Santiago; Gutiérrez-Zorrilla, Juan M.; Acta Crystallographica Section E 70 (2014) m114–m115; doi:10.1107/S1600536814004334

data_2239392
_publ_section_title
;
 <i>trans</i>-Diaquabis(pyridazine-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>)copper(II)
;
_journal_coeditor_code           IS5342
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m114
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536814004334
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C5 H3 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H10 Cu N4 O6'
_chemical_formula_sum            'C10 H10 Cu N4 O6'
_chemical_formula_weight         345.76
_chemical_name_systematic
<i>trans</i>-Diaquabis(pyridazine-3-carboxylato-\k^2^<i>N</i>^2^,<i>O</i>)copper(II)
_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                 101.837(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.40140(10)
_cell_length_b                   11.5633(3)
_cell_length_c                   9.6283(2)
_cell_measurement_reflns_used    1663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.348
_cell_measurement_theta_min      2.774
_cell_volume                     588.58(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_source         'Nova (Mo) X-ray micro-source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2532
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.1922
_exptl_crystal_size_mid          0.0938
_exptl_crystal_size_min          0.0616
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0235P)^2^+0.6643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1077
_reflns_number_total             1216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5342sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239392
_cod_database_fobs_code          2239392