LiCsPbP2O7: A new alkali metal lead pyrophosphate featuring two dimensional [LiP2O7]∞layer
Li, Yunfei; Liang, Fei; Song, Huimin; Liu, Wang; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng; Journal of Solid State Chemistry 280 (2019) 120823–; doi:10.1016/j.jssc.2019.06.028

data_1561656
_publ_section_title
;
 LiCsPbP2O7: A new alkali metal lead pyrophosphate featuring two
 dimensional [LiP2O7]\\infty layer
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120823
_journal_paper_doi               10.1016/j.jssc.2019.06.028
_journal_volume                  280
_journal_year                    2019
_chemical_formula_moiety         'Cs Li O7 P2 Pb'
_chemical_formula_sum            'Cs Li O7 P2 Pb'
_chemical_formula_weight         520.9898
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8176(14)
_cell_length_b                   10.477(2)
_cell_length_c                   10.809(2)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      1.9439
_cell_volume                     747.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8652
	          2theta: -20.2187
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.8652
	          2theta: -20.2187
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.1068
_diffrn_orient_matrix_UB_12      -0.0861
_diffrn_orient_matrix_UB_13      0.0646
_diffrn_orient_matrix_UB_21      0.0403
_diffrn_orient_matrix_UB_22      -0.0780
_diffrn_orient_matrix_UB_23      -0.0373
_diffrn_orient_matrix_UB_31      0.0357
_diffrn_orient_matrix_UB_32      -0.0226
_diffrn_orient_matrix_UB_33      0.0858
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5780
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.650
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    27.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.633
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.401
_refine_ls_extinction_coef       0.00093(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+18.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1493
_reflns_number_total             1654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-120823.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1561656
_shelx_estimated_absorpt_t_max   0.606
_shelx_estimated_absorpt_t_min   0.489
_diffrn_number_total             1804
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.002 and
sigma for terminal atoms of 0.002
;
_shelx_res_checksum              3313
_shelx_hkl_checksum              65377
_olex2_submission_special_instructions 'No special instructions were received'