K~4~Ni~7~(AsO~4~)~6~
Ben Smail, Ridha; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 284–286; doi:10.1107/S0108270198012293

data_2008258
_publ_section_title
;
 K~4~Ni~7~(AsO~4~)~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              284
_journal_page_last               286
_journal_paper_doi               10.1107/S0108270198012293
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K4 Ni7 (As O4)6'
_chemical_formula_moiety         'As6 K4 Ni7 O24'
_chemical_formula_structural     K4Ni7(AsO4)6
_chemical_formula_sum            'As6 K4 Ni7 O24'
_chemical_formula_weight         1400.89
_chemical_name_systematic
;
  Nickel potassium arsenate.
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9742(7)
_cell_length_b                   14.4670(10)
_cell_length_c                   6.7310(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.52
_cell_measurement_theta_min      12.51
_cell_volume                     1035.62(19)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
;
CAD4 EXPRESS (Enraf-Nonius, 1994); Duisenberg, (1992); Mac\'icek & Yordanov,
(1992)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1153
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    16.665
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   'empirique par \y scans (North et al., 1968)'
_exptl_crystal_colour            marron
_exptl_crystal_density_diffrn    4.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.183
_refine_ls_extinction_coef       0.0058(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.264
_refine_ls_goodness_of_fit_obs   1.306
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_restrained_S_obs      1.306
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_obs          0.0339
_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^(F~o~^2^)+(0.0108P)^2^+45.5442P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_obs         0.0798
_reflns_number_observed          973
_reflns_number_total             1063
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            gs1015.cif
_cod_data_source_block           gs1015
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'non mesur\'ee' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinique' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w = 1/[\s^2^(F~o~^2^)+(0.0108P)^2^+45.5442P] where
P=(F~o~^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^(F~o~^2^)+(0.0108P)^2^+45.5442P] where
P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1035.6(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2008258