Bis(μ~2~-<i>N</i>-5-formysalicylideneglycinato-κ^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>')bis[aquacopper(II)]
Jin-Hua Cai; Ying-Heng Huang; Yi-Min Jiang; Acta Crystallographica Section E 62 (2006) m2064–m2066; doi:10.1107/S1600536806029783

data_2210054
_publ_section_title
Bis(\m~2~-<i>N</i>-5-formysalicylideneglycinato-\k^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>')bis[aquacopper(II)]
_journal_coeditor_code           AT2072
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2064
_journal_page_last               m2066
_journal_paper_doi               10.1107/S1600536806029783
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C10 H7 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 Cu2 N2 O10'
_chemical_formula_sum            'C20 H18 Cu2 N2 O10'
_chemical_formula_weight         573.44
_chemical_name_systematic
;
Bis(\m~2~-N-5-formysalicylideneglycinato-\k^4^O,N,O':O')bis[aquacopper(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.495(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.281(16)
_cell_length_b                   9.060(15)
_cell_length_c                   12.62(2)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.075
_cell_measurement_theta_min      2.799
_cell_volume                     1027(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4900
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        8.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_correction_T_min  0.5669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1877
_reflns_number_total             2221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        1028(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210054