A one-dimensional heterometallic coordination polymer with a three-dimensional supramolecular framework: poly[μ~2~-aqua-diaqua(2,2'-bipyridyl)(μ~5~-2-sulfonatobutanedioato)copper(II)sodium(I)]
Fu, Jiang-Hong; Wang, Yu-Ling; Chen, Ying; Hu, Chang-Hui; Tang, Li; Acta Crystallographica Section C 68 (2012) m209–m212; doi:10.1107/S0108270112030909

data_2018579
_publ_section_title
;
 A one-dimensional heterometallic coordination polymer with a
 three-dimensional supramolecular framework:
 poly[\m~2~-aqua-diaqua(2,2'-bipyridyl)(\m~5~-2-sulfonatobutanedioato)copper(II)sodium(I)]
;
_journal_coeditor_code           LG3089
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m209
_journal_page_last               m212
_journal_paper_doi               10.1107/S0108270112030909
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na Cu (C4 H3 O7 S) (C10 H8 N2) (H2 O)3]2'
_chemical_formula_moiety         'C28 H34 Cu2 N4 Na2 O20 S2'
_chemical_formula_sum            'C28 H34 Cu2 N4 Na2 O20 S2'
_chemical_formula_weight         983.78
_chemical_name_systematic
;
poly[\m~2~-aqua-diaqua(2,2'-bipyridyl)(\m~5~-
2-sulfonatobutanedioato)copper(II)sodium(I)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.8530(10)
_cell_angle_beta                 90.5440(10)
_cell_angle_gamma                95.6430(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1560(5)
_cell_length_b                   9.8692(6)
_cell_length_c                   12.9585(8)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.48
_cell_volume                     905.82(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8529
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0451P)^2^+0.6176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3688
_reflns_number_total             4360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3089.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H17 Cu N2 Na O10 S'
_cod_original_formula_weight         491.89
_cod_original_formula_moiety         'C14 H17 Cu N2 Na O10 S'
_cod_original_formula_iupac          '[Na Cu (C4 H3 O7 S) (C10 H8 N2) (H2 O)3]'
_cod_original_formula_units_Z            2
_cod_database_code               2018579
_cod_database_fobs_code          2018579