Mg2Pb2Si2O7F2: a new lead-containing alkali earth metal silicate fluoride with a short cutoff edge
Zhang, Zhiyuan; Deng, Lihan; Xu, Die; Hu, Mei; Wu, Zhencheng; Su, Xin; Huang, Yineng; New Journal of Chemistry 47 (2023) 17413–17419; doi:10.1039/D3NJ03141A

data_7062688
_publ_section_title
;
 Mg2Pb2Si2O7F2: a new lead-containing alkali earth metal silicate fluoride
 with a short cutoff edge
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17413
_journal_page_last               17419
_journal_paper_doi               10.1039/D3NJ03141A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         Mg2Pb2Si2O7F2
_chemical_formula_sum            'F2 Mg2 O7 Pb2 Si2'
_chemical_formula_weight         669.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0395(2)
_cell_length_b                   10.9134(4)
_cell_length_c                   10.0979(4)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.44
_cell_volume                     775.77(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.444
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    43.869
_exptl_absorpt_correction_T_max  0.2038
_exptl_absorpt_correction_T_min  0.0696
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.730
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       0.00256(19)
_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   1.172
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         897
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+3.7609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                836
_reflns_number_total             897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03141a2.cif
_cod_data_source_block           longtime
_cod_depositor_comments          'Adding full bibliography for 7062688.cif.'
_cod_original_formula_sum        Mg2Pb2Si2O7F2
_cod_database_code               7062688
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.058
_shelx_estimated_absorpt_t_min   0.050
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_shelx_res_checksum              6942
_olex2_submission_special_instructions 'No special instructions were received'