Poly[[diaquabis(1,10-phenanthroline)bis(μ~3~-5-sulfonatosalicylato)tricopper(II)] tetrahydrate]
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2556–m2558; doi:10.1107/S1600536805036159

data_2207539
_publ_section_title
;Poly[[diaquabis(1,10-phenanthroline)bis(\m~3~-5-sulfonatosalicylato)tricopper(II)]
 tetrahydrate]
;
_journal_coeditor_code           HB6292
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2556
_journal_page_last               m2558
_journal_paper_doi               10.1107/S1600536805036159
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu3 (C7 H3 O6 S)2 (C12 H8 N2)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C38 H26 Cu3 N4 O14 S2, 4H2 O'
_chemical_formula_sum            'C38 H34 Cu3 N4 O18 S2'
_chemical_formula_weight         1089.43
_chemical_name_systematic
;
Poly[[diaquabis(1,10-phenanthroline)bis(\m~3~-5-
sulfonatosalicylato)tricopper(II)] tetrahydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.900(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7183(9)
_cell_length_b                   14.0994(16)
_cell_length_c                   16.9212(18)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.558
_cell_measurement_theta_min      2.379
_cell_volume                     2042.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.079
_diffrn_reflns_av_sigmaI/netI    0.102
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10606
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.7587
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.051
_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^)+(0.038P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                2341
_reflns_number_total             3813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6292.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207539