Tetraaqua(8-hydroxyquinoline-5-sulfonato-<i>N,O</i>)nickel(II) monohydrate
Baskar Raj, Savarimuthu; Thomas Muthiah, Packianathan; Bocelli, Gabriele; Righi, Lara; Acta Crystallographica Section E 57 (2001) m591–m594; doi:10.1107/S1600536801017792

data_2200720
_publ_section_title
;
 Tetraaqua(8-hydroxyquinoline-5-sulfonato-<i>N,O</i>)nickel(II)
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m591
_journal_page_last               m594
_journal_paper_doi               10.1107/S1600536801017792
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C9 H13 N O8 S)], H2 O'
_chemical_formula_moiety         'C9 H13 N Ni O8 S, H2 O'
_chemical_formula_structural     '(Ni (C9 H5 N O4 S) (H2 O)4), H2 O'
_chemical_formula_sum            'C9 H15 N Ni O9 S'
_chemical_formula_weight         371.99
_chemical_name_common
;
 8-Hydroxyquinoline-5-sulfonic acid nickel(II)
;
_chemical_name_systematic
;
 [Tetraaqua(quinolinolato-N,O]-5-sulfonic nickel(II)]monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.366(2)
_cell_length_b                   9.000(2)
_cell_length_c                   21.456(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.9
_cell_volume                     1419.4(5)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  PLATON97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .94
_diffrn_measured_fraction_theta_max .94
_diffrn_measurement_device_type  'Bruker AXS SMART'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-ficus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0231
_diffrn_reflns_av_sigmaI/netI    .0160
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14764
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  .678
_exptl_absorpt_correction_T_min  .519
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .25
_refine_diff_density_max         .127
_refine_diff_density_min         -.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          .0267
_refine_ls_R_factor_gt           .0228
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.4020P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0624
_reflns_number_gt                2925
_reflns_number_total             3222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6080.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200720