Dilead(II) chromium(III) heptafluoride
Le Bail, Armel; Acta Crystallographica Section E 66 (2010) i32–i33; doi:10.1107/S1600536810011608

data_2226008
_publ_section_title
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 Dilead(II) chromium(III) heptafluoride
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_journal_coeditor_code           WM2317
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i32
_journal_page_last               i33
_journal_paper_doi               10.1107/S1600536810011608
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Pb2 Cr F7'
_chemical_formula_moiety         'Cr F6 3-, F Pb2 3+'
_chemical_formula_structural     'Pb2 Cr F7'
_chemical_formula_sum            'Cr F7 Pb2'
_chemical_formula_weight         599.40
_chemical_name_common            'Dilead chromium heptafluoride'
_chemical_name_systematic
;
Dilead(II) chromium(III) heptafluoride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.197(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4626(7)
_cell_length_b                   11.2085(15)
_cell_length_c                   9.5738(11)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2.8
_cell_volume                     586.05(13)
_computing_cell_refinement       '<i>STADI4</i> (Stoe & Cie, 1998)'
_computing_data_collection       '<i>STADI4</i> (Stoe & Cie, 1998)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2005) and <i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens AED2'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6770
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    59.610
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.008
_refine_diff_density_max         3.171
_refine_diff_density_min         -2.197
_refine_ls_extinction_coef       0.0171(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.636
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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calc w=[exp(2.00(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0528P)^2^]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2082
_reflns_number_total             2506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2317.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226008
_cod_database_fobs_code          2226008