Tris(2,2'-bipyridyl)iron(II) dibromide 4.5-hydrate
Heilmann, Julia; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 62 (2006) m1477–m1478; doi:10.1107/S1600536806020903

data_2209513
_publ_section_title
;
 Tris(2,2'-bipyridyl)iron(II) dibromide 4.5-hydrate
;
_journal_coeditor_code           HB2074
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1477
_journal_page_last               m1478
_journal_paper_doi               10.1107/S1600536806020903
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C10 H8 N2)3]Br2, 4.5H2 O'
_chemical_formula_moiety         'C30 H24 Fe N6 2+, 2 Br -, 4.5 H2 O'
_chemical_formula_sum            'C30 H33 Br2 Fe N6 O4.5'
_chemical_formula_weight         765.29
_chemical_name_systematic        ?
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            4
_cell_length_a                   13.1386(12)
_cell_length_b                   13.1386(12)
_cell_length_c                   21.630(3)
_cell_measurement_reflns_used    12085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.6
_cell_volume                     3233.6(6)
_computing_cell_refinement       X-Area
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        X-Area
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDSII two-circle diffractometer'
_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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.166
_refine_ls_abs_structure_details 'Flack (1983), 892 Friedel pairs'
_refine_ls_abs_structure_Flack   0.56(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2605
_refine_ls_wR_factor_ref         0.2829
_reflns_number_gt                1569
_reflns_number_total             2071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2074.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'C30 H33 Br2 Fe N6 O4.50'
_cod_database_code               2209513
_cod_database_fobs_code          2209513