C2-Symmetric ferrocenyl bisthiazoles: synthesis, photophysical, electrochemical and DFT studies.
Maragani, Ramesh; Gautam, Prabhat; Mobin, Shaikh M.; Misra, Rajneesh; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4802–4809; doi:10.1039/c5dt04988a

data_7038300
_publ_section_title
;
 C2-Symmetric ferrocenyl bisthiazoles: synthesis, photophysical,
 electrochemical and DFT studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4802
_journal_page_last               4809
_journal_paper_doi               10.1039/c5dt04988a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C38 H44 Fe2 N2 S2'
_chemical_formula_weight         704.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kcx3y
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_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.175(8)
_cell_angle_beta                 103.557(7)
_cell_angle_gamma                100.421(8)
_cell_formula_units_Z            1
_cell_length_a                   7.4356(6)
_cell_length_b                   9.4508(10)
_cell_length_c                   13.6586(10)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5400
_cell_measurement_theta_min      5.1460
_cell_volume                     875.28(15)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5509
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.199
_diffrn_reflns_theta_min         4.989
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0746
_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^)+(0.1424P)^2^+0.1860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2533
_reflns_number_total             3281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04988a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7038299--7038300.cif.'
_cod_original_cell_volume        875.28(14)
_cod_database_code               7038300
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.179
_shelx_estimated_absorpt_t_max   0.285
_shelx_res_checksum              91028