Three new phosphates, Cs<sub>8</sub>Pb<sub>4</sub>(P<sub>2</sub>O<sub>7</sub>)<sub>4</sub>, CsLi<sub>7</sub>(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub> and LiCa(PO<sub>3</sub>)<sub>3</sub>: structural comparison, characterization and theoretical calculation.
Han, Shujuan; Li, Hao; Yang, Zhihua; Yu, H. H.; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8948–8954; doi:10.1039/c9dt01739a

data_7700039
_publ_section_title
;
 Three new phosphates,
 Cs<sub>8</sub>Pb<sub>4</sub>(P<sub>2</sub>O<sub>7</sub>)<sub>4</sub>,
 CsLi<sub>7</sub>(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub> and
 LiCa(PO<sub>3</sub>)<sub>3</sub>: structural comparison, characterization
 and theoretical calculation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8948
_journal_page_last               8954
_journal_paper_doi               10.1039/c9dt01739a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Cs Li7 O14 P4'
_chemical_formula_weight         529.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.664(3)
_cell_angle_beta                 81.563(3)
_cell_angle_gamma                72.015(3)
_cell_formula_units_Z            2
_cell_length_a                   7.562(2)
_cell_length_b                   9.353(3)
_cell_length_c                   10.300(3)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.22
_cell_volume                     626.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3873
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                2450
_reflns_number_total             2789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01739a2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700038--7700040.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700039