Tetraaqua(7-hydroxy-5-oxidoflavone-6-sulfonato-κ^2^<i>O</i>^4^,<i>O</i>^5^)nickel(II) dimethylformamide solvate monohydrate
Yun He; Acta Crystallographica Section C 62 (2006) m469–m471; doi:10.1107/S0108270106034536

data_2015591
_publ_section_title
;Tetraaqua(7-hydroxy-5-oxidoflavone-6-sulfonato-\k^2^<i>O</i>^4^,<i>O</i>^5^)nickel(II)
 dimethylformamide solvate monohydrate
;
_journal_coeditor_code           BG3016
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m469
_journal_page_last               m471
_journal_paper_doi               10.1107/S0108270106034536
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C15 H8 O7 S) (H2 O)4], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C15 H16 Ni O11 S, C3 H7 N O, H2 O'
_chemical_formula_sum            'C18 H25 N Ni O13 S'
_chemical_formula_weight         554.16
_chemical_name_systematic
;
Tetraaqua(5,7-dihydroxyflavone-6-sulfonate-\k^2^O^4^,O^5^)nickel(II)
dimethylformamide solvate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.214(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.876(2)
_cell_length_b                   15.594(4)
_cell_length_c                   19.136(5)
_cell_measurement_reflns_used    2739
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.59
_cell_volume                     2346.6(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11820
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.04P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3060
_reflns_number_total             4182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015591
_cod_database_fobs_code          2015591