Halometallate and halide ions: nucleophiles in competition for hydrogen bond and halogen bond formation in halopyridinium salts of mixed halide‒halometallate anions
Zordan, Fiorenzo; Purver, Stephen L.; Adams, Harry; Brammer, Lee; CrystEngComm 7 (2005) 350–; doi:10.1039/b503858h

data_7203783
_publ_section_title
;
 Halometallate and halide ions: nucleophiles in competition for
 hydrogen bond and halogen bond formation in halopyridinium salts of
 mixed halide--halometallate anions
;
_journal_issue                   57
_journal_name_full               CrystEngComm
_journal_page_first              350
_journal_paper_doi               10.1039/b503858h
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '3(C5 H5 Cl N), 2(Cl4 Fe), Cl'
_chemical_formula_sum            'C15 H15 Cl12 Fe2 N3'
_chemical_formula_weight         774.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.3890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5518(11)
_cell_length_b                   13.7363(10)
_cell_length_c                   14.6547(10)
_cell_measurement_reflns_used    14339
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.5025
_cell_volume                     2926.8(4)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SHELTXL'
_computing_molecular_graphics    'Bruker SHELTXL'
_computing_publication_material  'Bruker SHELTXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w-scans
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30498
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.5532
_exptl_absorpt_correction_T_min  0.4727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                5759
_reflns_number_total             7143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503858h.txt
_cod_data_source_block           ilb32m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7203783