Sodium Nickel Polyphosphate
Erragh, Fatima; Boukhari, Ali; Sadel, Abderahim; Holt, Elizabeth M.; Acta Crystallographica Section C 54 (1998) 1746–1747; doi:10.1107/S0108270198006258

data_2007896
_publ_section_title
;
 Sodium Nickel Polyphosphate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1746
_journal_page_last               1747
_journal_paper_doi               10.1107/S0108270198006258
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na Ni (P1 O3)3'
_chemical_formula_moiety         'Na1 Ni1 O9 P3'
_chemical_formula_sum            'Na Ni O9 P3'
_chemical_formula_weight         318.6
_chemical_name_systematic
;
Sodium Nickel Polyphosphate
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.734(2)
_cell_length_b                   10.543(2)
_cell_length_c                   9.830(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      6.40
_cell_volume                     1423.4(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXS86
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2696
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        none1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   '\y scan (XEMP; Sheldrick, 1990)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.00099(9)
_refine_ls_extinction_method     SHELXS86
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1750
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.043
_reflns_number_gt                1750
_reflns_number_total             2082
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            br1195.cif
_cod_data_source_block           br1195
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1423.5(4)
_cod_original_formula_sum        'Na1 Ni1 O9 P3'
_cod_database_code               2007896
_cod_database_fobs_code          2007896