(μ-Naphthalene-1,5-disulfonato-κ^2^<i>O</i>^1^:<i>O</i>^5^)bis[triaqua(glycinato-κ^2^<i>N</i>,<i>O</i>)copper(II)]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m730–; doi:10.1107/S1600536812019332

data_2235297
_publ_section_title
;
 (\m-Naphthalene-1,5-disulfonato-\k^2^<i>O</i>^1^:<i>O</i>^5^)bis[triaqua(glycinato-\k^2^<i>N</i>,<i>O</i>)copper(II)]
;
_journal_coeditor_code           XU5523
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m730
_journal_paper_doi               10.1107/S1600536812019332
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C2 H4 N O2)2 (C10 H6 O6 S2) (H2 O)6]'
_chemical_formula_moiety         'C14 H26 Cu2 N2 O16 S2'
_chemical_formula_sum            'C14 H26 Cu2 N2 O16 S2'
_chemical_formula_weight         669.57
_chemical_name_systematic
;
(\m-Naphthalene-1,5-disulfonato-
\k^2^<i>O</i>^1^:<i>O</i>^5^)bis[triaqua(glycinato-
\k^2^<i>N</i>,<i>O</i>)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                 99.793(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.802(3)
_cell_length_b                   11.341(6)
_cell_length_c                   17.613(8)
_cell_measurement_reflns_used    10177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.56
_cell_volume                     1142.1(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w scan'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10939
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.6878
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0429P)^2^+0.6921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2482
_reflns_number_total             2615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5523.cif
_cod_data_source_block           I
_cod_original_cell_volume        1142.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235297
_cod_database_fobs_code          2235297