Charge Density in Orthorhombic NiSO~4~.7H~2~O at Room Temperature and 25 K
Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.; Acta Crystallographica Section B 53 (1997) 325–336; doi:10.1107/S0108768196014061

data_2101831
_publ_section_title
;
 Charge Density in Orthorhombic NiSO~4~.7H~2~O at Room Temperature and
 25 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              325
_journal_page_last               336
_journal_paper_doi               10.1107/S0108768196014061
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Ni S O4 , 7H2 O '
_chemical_formula_sum            'H14 Ni O11 S'
_chemical_formula_weight         280.87
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'IntTabIV for Ni, S and O, and Stewart, Davidson & Simpson (1965) for H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.706(3)
_cell_length_b                   11.796(6)
_cell_length_c                   11.949(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    25
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     945.0(10)
_diffrn_measurement_device       'Huber-Aracor 400 mm diameter four circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10988
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type
'Gaussian (Coppens, Leiserowitz & Rabinovitch, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       5552
_refine_ls_extinction_method
'Gaussian type I isotropic (Becker & Coppens, 1974, 1975)'
_refine_ls_goodness_of_fit_obs   1.458
_refine_ls_hydrogen_treatment
'H atoms placed at positions found by neutron diffraction'
_refine_ls_number_parameters     297
_refine_ls_number_reflns         10185
_refine_ls_R_factor_obs          0.0149
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + k^2^F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0338
_reflns_number_observed          10185
_reflns_number_total             10415
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            ab0357.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
k^2^F~o~^4^]' 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^(F~o~^2^) + k^2^F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H14 Ni1 O11 S1'
_cod_database_code               2101831