Betaine Chloride-Betaine Tetrachloridoferrate(III). An Ionic Liquid Related Crystal Structure Governed by the Pearson Concept
Bäcker, Tobias; Mudring, Anja-Verena; Crystals 2 (2012) 110–117; doi:10.3390/cryst2010110

data_1508376
_publ_section_title
;
 Betaine Chloride-Betaine Tetrachloridoferrate(III). An Ionic Liquid
 Related Crystal Structure Governed by the Pearson Concept
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              110
_journal_page_last               117
_journal_paper_doi               10.3390/cryst2010110
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C10 H24 Cl5 Fe N2 O4'
_chemical_formula_weight         469.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            4
_cell_length_a                   6.2717(13)
_cell_length_b                   12.841(3)
_cell_length_c                   25.693(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2069.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate shaped'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.80
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.80
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                889
_reflns_number_total             1680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C10H24Cl5FeN2O4_crystals-02-00110-s001_Pbcm_DC120.cif
_cod_data_source_block           bt147a_chateigner_1508376
_cod_original_sg_symbol_H-M      P_b_c_m
_cod_database_code               1508376