<i>cis</i>-Diaquabis(1,10-phenanthroline)nickel(II) 5-sulfonatosalicylate tetrahydrate
Chen, Jian-Mei; Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m1724–m1726; doi:10.1107/S1600536805024694

data_2206645
_publ_section_title
;
 <i>cis</i>-Diaquabis(1,10-phenanthroline)nickel(II)
 5-sulfonatosalicylate tetrahydrate
;
_journal_coeditor_code           BV6023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1724
_journal_page_last               m1726
_journal_paper_doi               10.1107/S1600536805024694
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni(C12 H8 N2)2 (H2 O1)2] (C7 H4 O6 S), 4H2 O'
_chemical_formula_moiety         'C24 H20 N4 Ni O2 2+, C7 H4 O6 S 2-, 4H2 O'
_chemical_formula_sum            'C31 H32 N4 Ni O12 S'
_chemical_formula_weight         743.38
_chemical_name_systematic
;
cis-diaquabis(1,10-phenanthroline)nickel(II)
5-sulfonatosalicylate tetrahydrate
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                96.983(2)
_cell_angle_beta                 101.346(2)
_cell_angle_gamma                99.316(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0160(10)
_cell_length_b                   12.1740(10)
_cell_length_c                   13.8480(10)
_cell_measurement_reflns_used    4918
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.559
_cell_measurement_theta_min      2.455
_cell_volume                     1613.0(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11738
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0531P)^2^+1.1955P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                5142
_reflns_number_total             5647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' tag value 'ye' was replaced with 'yes' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1613.1(2)
_cod_database_code               2206645
_cod_database_fobs_code          2206645