Bis(μ-2,2'-{[4-(carboxymethoxy)phenyl]azanediyl}diacetato)bis[(1,10-phenanthroline)copper(II)]
Zhao, Yan; Pan, Tonghen; Chen, Zhitao; Acta Crystallographica Section E 66 (2010) m1670–m1671; doi:10.1107/S1600536810048488

data_2228566
_publ_section_title
;
 Bis(\m-2,2'-{[4-(carboxymethoxy)phenyl]azanediyl}diacetato)bis[(1,10-phenanthroline)copper(II)]
;
_journal_coeditor_code           SJ5063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1670
_journal_page_last               m1671
_journal_paper_doi               10.1107/S1600536810048488
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C12 H11 N O7)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C48 H38 Cu2 N6 O14'
_chemical_formula_sum            'C48 H38 Cu2 N6 O14'
_chemical_formula_weight         1049.92
_chemical_name_systematic
;
Bis(\m-2,2'-{[4-(carboxymethoxy)phenyl]azanediyl}diacetato)bis[(1,10-
phenanthroline)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                 90.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7410(17)
_cell_length_b                   10.886(2)
_cell_length_c                   22.239(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2115.9(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14139
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+3.5126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3408
_reflns_number_total             3604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5063.cif
_cod_data_source_block           I
_cod_original_cell_volume        2115.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228566
_cod_database_fobs_code          2228566