Particular Topological Complexity of Lead Oxide Blocks in Pb31O22X18(X = Br, Cl)
Krivovichev, Sergey V.; Siidra, Oleg I.; Nazarchuk, Evgenii V.; Burns, Peter C.; Depmeier, Wulf; Inorganic Chemistry 45 (2006) 3846–3848; doi:10.1021/ic060166m

data_4332259
_publ_section_title
;
 Particular Topological Complexity of Lead Oxide Blocks in Pb31O22X18(X =
 Br, Cl)
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3846
_journal_page_last               3848
_journal_paper_doi               10.1021/ic060166m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         Pb31O22Br10Cl8
_chemical_formula_sum            'Br1.25 Cl O2.75 Pb3.88'
_chemical_formula_weight         982.20
_chemical_melting_point          973.15
_chemical_name_common            'lead oxide bromide/chloride'
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.104(2)
_cell_angle_beta                 95.809(2)
_cell_angle_gamma                111.2520(10)
_cell_formula_units_Z            16
_cell_length_a                   12.1192(7)
_cell_length_b                   16.2489(10)
_cell_length_c                   18.3007(11)
_cell_measurement_reflns_used    4055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.768
_cell_measurement_theta_min      5.281
_cell_volume                     3325.4(3)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Atoms 5.1 (Dowty, 2000)'
_computing_publication_material  'WINGX (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.2
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'SMART APEX diffractometer'
_diffrn_measurement_method       omega-scan
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33290
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  10
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    84.502
_exptl_absorpt_correction_T_max  0.56242
_exptl_absorpt_correction_T_min  0.11855
_exptl_absorpt_correction_type   'semi-empirical (XPREP, Bruker 2003)'
_exptl_absorpt_process_details   'crystal modeled as (102) plate'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    7.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         8.158
_refine_diff_density_min         -4.448
_refine_diff_density_rms         0.965
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         21894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                8416
_reflns_number_total             21894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060166msup1.cif
_cod_data_source_block           plate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '700oC' was changed to '973.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332259