Aqua(2,2'-bipyridine)maleatocopper(II) dihydrate
Li, Ming-Tian; Wang, Cheng-Gang; Acta Crystallographica Section E 62 (2006) m916–m918; doi:10.1107/S1600536806011020

data_2208628
_publ_section_title
;
 Aqua(2,2'-bipyridine)maleatocopper(II) dihydrate
;
_journal_coeditor_code           HK2020
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m916
_journal_page_last               m918
_journal_paper_doi               10.1107/S1600536806011020
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C10 H8 N2) (C4 H2 O4) (H2 O)].2H2 O'
_chemical_formula_moiety         'C14 H12 Cu N2 O5, 2(H2 O)'
_chemical_formula_sum            'C14 H16 Cu N2 O7'
_chemical_formula_weight         387.83
_chemical_name_systematic
;
Aquamaleato(2,2^'^-bipyridine)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9793(18)
_cell_length_b                   22.487(5)
_cell_length_c                   7.7187(15)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.64
_cell_volume                     1551.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10456
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                2257
_reflns_number_total             3528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2020.cif
_cod_data_source_block           I
_cod_original_cell_volume        1551.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208628
_cod_database_fobs_code          2208628