The Analogy of C−Br···Br−C, C−Br···Br−Fe, and Fe−Br···Br−Fe Contacts: Crystal Structures of (26DAPH)FeBr4and (26DA35DBPH)2FeBr4·Br
Awwadi, Firas; Haddad, Salim F.; Willett, Roger D.; Twamley, Brendan; Crystal Growth & Design 10 (2010) 158–; doi:10.1021/cg900762s

data_4502238
_publ_section_title
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 The Analogy of C&#x2212;Br&#x00B7;&#x00B7;&#x00B7;Br&#x2212;C,
 C&#x2212;Br&#x00B7;&#x00B7;&#x00B7;Br&#x2212;Fe, and
 Fe&#x2212;Br&#x00B7;&#x00B7;&#x00B7;Br&#x2212;Fe Contacts: Crystal
 Structures of (26DAPH)FeBr4and (26DA35DBPH)2FeBr4&#x00B7;Br
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_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              158
_journal_paper_doi               10.1021/cg900762s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C10 H12 Br9 Fe N6'
_chemical_formula_weight         991.30
_chemical_name_systematic
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 bis(2,6-dibromopyrdinium) tetrabromoferrate(III) bromide 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7936(11)
_cell_length_b                   15.1937(10)
_cell_length_c                   20.0580(14)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    81(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.57
_cell_volume                     4813.2(6)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      81(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       \w
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38057
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    15.579
_exptl_absorpt_correction_T_max  0.3687
_exptl_absorpt_correction_T_min  0.1067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: SAINT+, 2001'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.578
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                4176
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900762s_si_002.cif
_cod_data_source_block           bt389
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4502238