Application of the dimensional reduction formalism to Pb9-xBax[Li2(P2O7)2(P4O13)2] (x = 0, 2, 6, 7): a series of phosphates with two types of isolated polyphosphate groups.
Zhang, Xiangyu; Wu, Hongping; Liu, Qiong; Dong, Xiaoyu; Chen, Yunlei; Yang, Zhihua; Wen, Xiao-Dong; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4678–4684; doi:10.1039/c7dt00509a

data_7042447
_publ_section_title
;
 Application of the dimensional reduction formalism to
 Pb9-xBax[Li2(P2O7)2(P4O13)2] (x = 0, 2, 6, 7): a series of phosphates
 with two types of isolated polyphosphate groups.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4678
_journal_page_last               4684
_journal_paper_doi               10.1039/c7dt00509a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'Li2 O40 P12 Pb9'
_chemical_formula_weight         2890.23
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-06 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                80.452(2)
_cell_angle_beta                 85.284(2)
_cell_angle_gamma                79.065(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4157(2)
_cell_length_b                   7.7513(2)
_cell_length_c                   15.5667(5)
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.80
_cell_volume                     865.19(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11066
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    44.305
_exptl_absorpt_correction_T_max  0.0848
_exptl_absorpt_correction_T_min  0.0434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.873
_refine_diff_density_min         -6.277
_refine_diff_density_rms         0.533
_refine_ls_extinction_coef       0.00074(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   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0153P)^2^+86.8479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                3481
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00509a2.cif
_cod_data_source_block           001
_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 7042447--7042450.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7042447