Lithium Dicobalt Tripolyphosphate and Lithium Dinickel Tripolyphosphate
Erragh, F.; Boukhari, A.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 1867–1869; doi:10.1107/S010827019501643X

data_2005226
_publ_section_title
;
 Lithium Dicobalt Tripolyphosphate and Lithium Dinickel
 Tripolyphosphate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1867
_journal_page_last               1869
_journal_paper_doi               10.1107/S010827019501643X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Li Ni2 P3 O10'
_chemical_formula_moiety         'Li Ni2 P3 O10'
_chemical_formula_sum            'Li Ni2 O10 P3'
_chemical_formula_weight         377.3
_chemical_name_systematic        'Lithium dinickel tripolyphosphate'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.08(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.576(1)
_cell_length_b                   8.356(1)
_cell_length_c                   8.921(1)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.4
_cell_volume                     337.73(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 automated'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1368
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.334
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type
'semi-empirical from \y scans (XEMP; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.709
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         931
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_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_obs         0.063
_reflns_number_observed          792
_reflns_number_total             931
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            br1124.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

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        337.77(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2005226