Three new phosphates with isolated P2O7 units: noncentrosymmetric Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7.
Li, Lin; Han, Shujuan; Lei, Bing-Hua; Wang, Ying; Li, Hongyi; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3936–3942; doi:10.1039/c5dt05026j

data_7037899
_publ_section_title
;
 Three new phosphates with isolated P2O7 units: noncentrosymmetric
 Cs2Ba3(P2O7)2 and centrosymmetric Cs2BaP2O7 and LiCsBaP2O7.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3936
_journal_page_last               3942
_journal_paper_doi               10.1039/c5dt05026j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Ba Cs2 O7 P2'
_chemical_formula_weight         577.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.215(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.758(3)
_cell_length_b                   6.182(2)
_cell_length_c                   13.867(4)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.78
_cell_volume                     889.9(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5122
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    12.881
_exptl_absorpt_correction_T_max  0.4379
_exptl_absorpt_correction_T_min  0.2302
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0129(4)
_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   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0270P)^2^+1.8687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                1649
_reflns_number_total             2052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt05026j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037898--7037900.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7037899