Diaquasodium(I) perchlorate bis[μ-2-(carboxylatomethyliminomethyl)phenolato]bis[(3-methylpyridine)copper(II)]
Wen, Xiangru; Liu, Yongmin; Li, Zhengyi; Acta Crystallographica Section E 64 (2008) m1634–; doi:10.1107/S1600536808039561

data_2220085
_publ_section_title
;Diaquasodium(I) perchlorate
 bis[\m-2-(carboxylatomethyliminomethyl)phenolato]bis[(3-methylpyridine)copper(II)]
;
_journal_coeditor_code           BI2318
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1634
_journal_paper_doi               10.1107/S1600536808039561
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Na (H2 O)2] Cl O4, [Cu2 (C9 H7 N O3)2 (C6 H7 N)2]'
_chemical_formula_moiety         'H4 Na O2 +, Cl O4 -, C30 H28 Cu2 N4 O6'
_chemical_formula_sum            'C30 H32 Cl Cu2 N4 Na O12'
_chemical_formula_weight         826.12
_chemical_name_systematic
;
Diaquasodium(I) perchlorate
bis[\m-2-(carboxylatomethyliminomethyl)phenolato]bis[(3-
methylpyridine)copper(II)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 109.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4677(5)
_cell_length_b                   13.2402(9)
_cell_length_c                   19.3937(12)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.22
_cell_volume                     1811.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18486
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2926
_reflns_number_total             3558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2220085
_cod_database_fobs_code          2220085