A New Polymorph of Li~4~P~2~O~7~
Daidouh, A.; Veiga, M. L.; Pico, C.; Martinez-Ripoll, M.; Acta Crystallographica Section C 53 (1997) 167–169; doi:10.1107/S0108270196011869

data_2005920
_publ_section_title
;
 A New Polymorph of Li~4~P~2~O~7~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              167
_journal_page_last               169
_journal_paper_doi               10.1107/S0108270196011869
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Li4 P2 O7'
_chemical_formula_sum            'Li4 O7 P2'
_chemical_formula_weight         201.70
_chemical_name_common            'Tetralithium diphosphate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                111.441(2)
_cell_angle_beta                 89.986(3)
_cell_angle_gamma                103.065(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5613(4)
_cell_length_b                   7.1100(3)
_cell_length_c                   5.18510(10)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     284.99(2)
_computing_cell_refinement       'LSUCRE (Appleman, 1996)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY80 (Stewart, 1976)'
_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 scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3603
_diffrn_reflns_theta_max         39.76
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.340
_refine_ls_goodness_of_fit_obs   1.365
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_restrained_S_obs      1.365
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_obs          0.0291
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0945
_refine_ls_wR_factor_obs         0.0934
_reflns_number_observed          3262
_reflns_number_total             3457
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1158.cif
_cod_data_source_block           malu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.2635P] where P=(Fo^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^(Fo^2^)+(0.0333P)^2^+0.2635P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005920