Chiral heterobimetallic chains from a dicyanideferrite building block including a π-conjugated TTF annulated ligand.
Cui, Long; Lv, Zhong-Peng; Leong, Chanel F.; Ru, Jing; D'Alessandro, Deanna M; Song, You; Zuo, Jing-Lin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16575–16584; doi:10.1039/c6dt01756h

data_7039443
_publ_section_title
;
 Chiral heterobimetallic chains from a dicyanideferrite building block
 including a \p-conjugated TTF annulated ligand.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16575
_journal_page_last               16584
_journal_paper_doi               10.1039/c6dt01756h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C42 H52 Fe N7 O2 S6'
_chemical_formula_weight         935.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                83.518(4)
_cell_angle_beta                 82.033(4)
_cell_angle_gamma                78.424(4)
_cell_formula_units_Z            4
_cell_length_a                   10.823(2)
_cell_length_b                   20.388(4)
_cell_length_c                   24.414(5)
_cell_measurement_reflns_used    5515
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.15
_cell_volume                     5206.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35213
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         23223
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0956P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                10220
_reflns_number_total             23223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01756h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039443--7039444.cif.
;
_cod_original_cell_volume        5206(2)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7039443