Crystal structure of hexaaquanickel(II) bis{2-[(5,6-dihydroxy-3-sulfonatoquinolin-1-ium-7-yl)oxy]acetate} dihydrate
Le Thi Hong, Hai; Nguyen Thi Ngoc, Vinh; Tran Thi, Da; Nguyen Bich, Ngan; Van Meervelt, Luc; Acta Crystallographica Section E 71 (2015) 1105–1108; doi:10.1107/S2056989015015662

data_2241044
_publ_section_title
;
 Crystal structure of hexaaquanickel(II)
 bis{2-[(5,6-dihydroxy-3-sulfonatoquinolin-1-ium-7-yl)oxy]acetate}
 dihydrate
;
_journal_coeditor_code           VN2096
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1105
_journal_page_last               1108
_journal_paper_doi               10.1107/S2056989015015662
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (H2 O)6] (C11 H8 N O8 S)2 , 2H2 O'
_chemical_formula_moiety         'H12 Ni O6, C22 H16 N2 O16 S2, 2H2 O'
_chemical_formula_sum            'C22 H32 N2 Ni O24 S2'
_chemical_formula_weight         831.31
_chemical_name_systematic
;
Hexaaquanickel(II)
bis(5,6-dihydroxy-3-sulfoquinolin-7-yloxyacetic acid) dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                102.316(6)
_cell_angle_beta                 102.250(6)
_cell_angle_gamma                93.003(6)
_cell_formula_units_Z            1
_cell_length_a                   8.1632(5)
_cell_length_b                   8.2829(6)
_cell_length_c                   11.8492(8)
_cell_measurement_reflns_used    2769
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.8620
_cell_measurement_theta_min      3.4080
_cell_volume                     760.91(9)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>XS</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Agilent SuperNova (single source at offset, Eos detector)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8135
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.839
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.8778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2513
_reflns_number_total             3071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2096sup1.cf
_cod_data_source_block           I
_cod_database_code               2241044
_cod_database_fobs_code          2241044