Iron-bismuth halido compounds: molecules, clusters, and polymers.
Wójcik, Katarzyna; Preda, Ana Maria; Mertens, Lutz; Ecorchard, Petra; Rüffer, Tobias; Lang, Heinrich; Mehring, Michael; Inorganic chemistry 54 (2015) 3905–3912; doi:10.1021/acs.inorgchem.5b00088

data_4342729
_publ_section_title
;
 Iron-bismuth halido compounds: molecules, clusters, and polymers.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3905
_journal_page_last               3912
_journal_paper_doi               10.1021/acs.inorgchem.5b00088
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Bi3 Cl11, 2(C14 H18 Fe N O2), Bi Cl3'
_chemical_formula_sum            'C28 H36 Bi4 Cl14 Fe2 N2 O4'
_chemical_formula_weight         1908.51
_chemical_name_systematic
;
 ?
;
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_cell_angle_alpha                99.255(3)
_cell_angle_beta                 112.110(3)
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_cell_formula_units_Z            2
_cell_length_a                   12.8907(4)
_cell_length_b                   15.1214(5)
_cell_length_c                   15.7675(6)
_cell_measurement_reflns_used    10887
_cell_measurement_temperature    105
_cell_measurement_theta_max      65.3527
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_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16924
_diffrn_reflns_theta_full        65.49
_diffrn_reflns_theta_max         65.49
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    37.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.322
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^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         0.0949
_reflns_number_gt                7366
_reflns_number_total             8596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00088_si_003.cif
_cod_data_source_block           kacja04
_cod_depositor_comments
'Adding full bibliography for 4342729--4342730.cif.'
_cod_original_cell_volume        2601.20(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342729