A Mixed Nickel‒Lithium Pyrophosphate, LiNi~1.5~P~2~O~7~
Rissouli, K.; Benkhouja, K.; Sadel, A.; Bettach, M.; Zahir, M.; Giorgi, M.; Pierrot, M.; Acta Crystallographica Section C 52 (1996) 2960–2963; doi:10.1107/S0108270196002739

data_2005776
_publ_contact_author
;    M. Pierrot
     Laboratoire de Cristallochimie
     Facult\'e des Sciences  et Techniques de Saint J\'er\^ome
     Avenue Escadrille Normandie Niemen
     13397 Marseille Cedex 20
     France
;
_publ_section_title
;
 A Mixed Nickel--Lithium Pyrophosphate, LiNi~1.5~P~2~O~7~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2960
_journal_page_last               2963
_journal_paper_doi               10.1107/S0108270196002739
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Li Ni1.5 P2 O7'
_chemical_formula_sum            'Li Ni1.5 O7 P2'
_chemical_formula_weight         269.0
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_method           'IUCr checking CIFGEN version 2.4b'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 110.32(4)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   7.189(1)
_cell_length_b                   7.744(2)
_cell_length_c                   9.331(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     487.1(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1989)
_computing_data_collection       CAD4_(Enraf-Nonius,_1989)
_computing_data_reduction        BEGIN_SDP_(Frenz_et_al.,_1985)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_SDP_(Frenz_et_al.,_1985)
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2384
_diffrn_reflns_theta_max         30.
_diffrn_reflns_theta_min         3.
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.512
_exptl_absorpt_correction_T_max  0.272
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.68
_exptl_crystal_description       sphere
_exptl_crystal_F_000             524
_exptl_crystal_size_rad          0.08
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.86E-05
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.521
_refine_ls_hydrogen_treatment    not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1917
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1917
_reflns_number_total             2168
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            jz1112.cif
_cod_data_source_block           text
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        487.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005776