Ba<sub>8</sub>SrPb<sub>24</sub>O<sub>24</sub>Cl<sub>18</sub>: the first alkali-earth metal lead(ii) oxyhalide with an intriguing multimember-ring layer.
Li, Zhuang; Zhang, Shengzi; Xing, Wenhao; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3667–3671; doi:10.1039/c9dt02839k

data_7700866
_publ_section_title
;
 Ba<sub>8</sub>SrPb<sub>24</sub>O<sub>24</sub>Cl<sub>18</sub>: the first
 alkali-earth metal lead(ii) oxyhalide with an intriguing multimember-ring
 layer.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3667
_journal_page_last               3671
_journal_paper_doi               10.1039/c9dt02839k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.17(Ba16 Cl36 O48 Pb48 Sr2)'
_chemical_formula_sum            'Ba2.67 Cl6 O8 Pb8 Sr0.33'
_chemical_formula_weight         2393.67
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-14 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.2418(4)
_cell_length_b                   16.2418(4)
_cell_length_c                   12.9864(6)
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    292.79(10)
_cell_measurement_theta_max      26.3340
_cell_measurement_theta_min      3.1210
_cell_volume                     3425.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.79(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -18.00  64.00   0.50   10.00    --   -4.63  57.00   0.00  164
  2  \w    -17.00  69.00   0.50   10.00    --   -4.63  19.00 120.00  172
  3  \w    -24.00  24.00   0.50   10.00    --   -4.63 -99.00 150.00   96
  4  \w     -8.00  18.00   0.50   10.00    --    5.81 -99.00  90.00   52
  5  \w    -24.00   3.00   0.50   10.00    --   -4.63 -99.00  30.00   54
  6  \w    -25.00  27.00   0.50   10.00    --   -4.63 -99.00 -90.00  104
  7  \w    -19.00  11.00   0.50   10.00    --   -4.63 -99.00-120.00   60
  8  \w    -25.00   4.00   0.50   10.00    --    5.81 -99.00-150.00   58
  9  \w    -19.00  13.00   0.50   10.00    --   -4.63  77.00-180.00   64
 10  \w     21.00  55.00   0.50   10.00    --   -4.63  77.00-180.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171199000
_diffrn_orient_matrix_UB_12      -0.0389950000
_diffrn_orient_matrix_UB_13      0.0120304000
_diffrn_orient_matrix_UB_21      -0.0401120000
_diffrn_orient_matrix_UB_22      -0.0160731000
_diffrn_orient_matrix_UB_23      0.0079347000
_diffrn_orient_matrix_UB_31      -0.0021307000
_diffrn_orient_matrix_UB_32      -0.0113265000
_diffrn_orient_matrix_UB_33      -0.0526905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.137
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    64.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    6.962
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.729
_refine_diff_density_min         -5.330
_refine_diff_density_rms         0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0374P)^2^+140.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1641
_reflns_number_total             1837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02839k2.cif
_cod_data_source_block           exp_4106
_cod_depositor_comments          'Adding full bibliography for 7700866.cif.'
_cod_database_code               7700866
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         SrPbOCl
_chemical_oxdiff_usercomment     'hemisphere 0.8 0.5 10s RT'
_shelx_estimated_absorpt_t_max   0.060
_shelx_estimated_absorpt_t_min   0.060
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              36886
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.421
_oxdiff_exptl_absorpt_empirical_full_min 0.278