Crystal structure of hexaaquanickel(II) bis{5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinolin-1-ium-3-sulfonate} monohydrate
Le Thi Hong, Hai; Nguyen Thi Ngoc, Vinh; Do Thi Van, Anh; Van Meervelt, Luc; Acta Crystallographica Section E 72 (2016) 1242–1245; doi:10.1107/S2056989016012408

data_2241802
_publ_section_title
;
 Crystal structure of hexaaquanickel(II)
 bis{5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinolin-1-ium-3-sulfonate}
 monohydrate
;
_journal_coeditor_code           IS5459
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1242
_journal_page_last               1245
_journal_paper_doi               10.1107/S2056989016012408
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (H2 O)6] (C12 H12 Br N2 O5 S)2, H2 O'
_chemical_formula_moiety         'Ni H12 O6 2+, 2(C12 H12 Br N2 O5 S -), H2 O'
_chemical_formula_sum            'C24 H38 Br2 N4 Ni O17 S2'
_chemical_formula_weight         937.23
_chemical_name_systematic
;Hexaaquanickel(II)
bis{5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinoline-1-ium-3-sulfonate} monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.061(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7315(4)
_cell_length_b                   27.4581(13)
_cell_length_c                   13.7943(6)
_cell_measurement_reflns_used    5359
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.9630
_cell_measurement_theta_min      2.7550
_cell_volume                     3298.9(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_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  0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9171
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.453
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+5.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                3041
_reflns_number_total             3372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5459sup1.cif
_cod_data_source_block           I
_cod_database_code               2241802
_cod_database_fobs_code          2241802