Structural insights into three phosphates with distinct polyanionic configurations.
Sun, Jun; Wu, Hongping; Mutailipu, Miriding; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13406–13412; doi:10.1039/c9dt02842k

data_7700884
_publ_section_title
;
 Structural insights into three phosphates with distinct polyanionic
 configurations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13406
_journal_page_last               13412
_journal_paper_doi               10.1039/c9dt02842k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Li O9 P3 Sr'
_chemical_formula_weight         331.47
_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
_audit_update_record
;
2019-07-02 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.635(6)
_cell_angle_beta                 79.875(6)
_cell_angle_gamma                81.499(6)
_cell_formula_units_Z            2
_cell_length_a                   6.776(4)
_cell_length_b                   7.172(4)
_cell_length_c                   7.361(4)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.82
_cell_volume                     347.0(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      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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
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_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2163
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    8.488
_exptl_absorpt_correction_T_max  0.2324
_exptl_absorpt_correction_T_min  0.1262
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.531
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_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1420
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02842k2.cif
_cod_data_source_block           345
_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 7700884--7700886.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700884