Bis[μ-4,4'-methylenebis(3-hydroxy-2-naphthoato-κ^2^<i>O</i>:<i>O</i>')]bis[aqua(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II)]
Yin, Wei-Rong; Ye, Jun-Wei; Ye, Ling; Zhang, Ping; Xu, Jia-Ning; Acta Crystallographica Section E 63 (2007) m1165–m1167; doi:10.1107/S1600536807012718

data_2212932
_publ_section_title
Bis[\m-4,4'-methylenebis(3-hydroxy-2-naphthoato-\k^2^<i>O</i>:<i>O</i>')]bis[aqua(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
_journal_coeditor_code           HY2047
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1165
_journal_page_last               m1167
_journal_paper_doi               10.1107/S1600536807012718
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C23 H14 O6)2 (C2 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C50 H48 Cu2 N4 O14'
_chemical_formula_sum            'C50 H48 Cu2 N4 O14'
_chemical_formula_weight         1056.02
_chemical_name_systematic
;
Bis[\m-4,4'-methylenebis(3-hydroxy-2-naphthoato-
\k^2^O:O')]bis[aqua(ethylenediamine-\k^2^N,N')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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.379(3)
_cell_length_b                   21.425(4)
_cell_length_c                   8.8420(18)
_cell_measurement_reflns_used    14451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     2237.2(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21559
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.743
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                3613
_reflns_number_total             5108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212932
_cod_database_fobs_code          2212932