Anion-controlled formation of an aminal-(bis)imine Fe(ii)-complex.
Giri, Chandan; Topić, Filip; Mal, Prasenjit; Rissanen, Kari; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15697–15699; doi:10.1039/c4dt02180k

data_7032175
_publ_section_title
;
 Anion-controlled formation of an aminal-(bis)imine Fe(ii)-complex.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15697
_journal_page_last               15699
_journal_paper_doi               10.1039/c4dt02180k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H14 Cl2 Fe N4'
_chemical_formula_sum            'C18 H14 Cl2 Fe N4'
_chemical_formula_weight         413.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.637(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2438(3)
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_cell_length_c                   8.8565(2)
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_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      74.0560
_cell_measurement_theta_min      4.9530
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_publication_material  'WinGX (Farrugia, 2012)'
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_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2658
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         67.742
_diffrn_reflns_theta_min         4.967
_exptl_absorpt_coefficient_mu    9.976
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.4697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1455
_reflns_number_total             1545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02180k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7032174--7032175.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7032175
_shelx_estimated_absorpt_t_min   0.308
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-4
_shelx_res_checksum              1212