Aqua(9,10-dioxoanthracene-1,5-disulfonato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
Cao, Ying-Yu; Acta Crystallographica Section E 66 (2010) m1188–; doi:10.1107/S1600536810034252

data_2227218
_publ_section_title
;
 Aqua(9,10-dioxoanthracene-1,5-disulfonato-\k<i>O</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
;
_journal_coeditor_code           BT5331
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1188
_journal_paper_doi               10.1107/S1600536810034252
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C14 H6 O8 S2) (C12 H8 N2)2 (H2 O)]'
_chemical_formula_moiety         'C38 H24 N4 Ni O9 S2'
_chemical_formula_sum            'C38 H24 N4 Ni O9 S2'
_chemical_formula_weight         803.44
_chemical_name_systematic
;
Aqua(9,10-dioxoanthracene-1,5-disulfonato-\k<i>O</i>^1^)bis(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
;
_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                98.016(3)
_cell_angle_beta                 100.520(3)
_cell_angle_gamma                91.380(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8784(19)
_cell_length_b                   12.802(3)
_cell_length_c                   14.723(3)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.30
_cell_volume                     1627.1(6)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       'APEX2 (Bruker 2003)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8942
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.7741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4243
_reflns_number_total             5693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5331.cif
_cod_data_source_block           I
_cod_database_code               2227218
_cod_database_fobs_code          2227218