Hydrothermal Synthesis in the System Ni(OH)2-NiSO4: Nuclear and Magnetic Structures and Magnetic Properties of Ni3(OH)2(SO4)2(H2O)2
Serge Vilminot; Mireille Richard-Plouet; Gilles André; Dariusz Swierczynski; Françoise Bourée-Vigneron; Mohamedally Kurmoo; Inorganic Chemistry 42 (2003) 6859–6867; doi:10.1021/ic0345469

data_4312330
_publ_contact_author
;
Dr Serge Vilminot
IPCMS-GMI
23 rue du Loess
BP 43
67043 Strasbourg Cedex, France.
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_publ_contact_author_email       vilminot@ipcms.u-strasbg.fr
_publ_contact_author_fax         '+33 388 10 72 47'
_publ_contact_author_phone       '+33 388 10 71 30'
_publ_section_title
;
 Hydrothermal Synthesis in the System Ni(OH)2-NiSO4: Nuclear and Magnetic
 Structures and Magnetic Properties of Ni3(OH)2(SO4)2(H2O)2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6859
_journal_page_last               6867
_journal_paper_doi               10.1021/ic0345469
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Ni3(OH)2(SO4)2(H2O)2
_chemical_formula_sum            'H6 Ni3 O12 S2'
_chemical_formula_weight         438.30
_chemical_name_systematic
; 
 nickel hydroxysulfate
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1485(3)
_cell_length_b                   9.6844(4)
_cell_length_c                   12.6643(3)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     876.74(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'KappaCCD 95mm CCD camera on k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2348
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    6.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_description       'rectangular platelet'
_exptl_crystal_F_000             848
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0111(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_obs          0.0319
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.9616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0847
_refine_ls_wR_factor_obs         0.0835
_reflns_number_observed          1252
_reflns_number_total             1323
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0345469si20030521_102328.cif
_cod_data_source_block           ni3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.9616P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.9616P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312330