Self-assembly of conducting cocrystals via iodine—-π(Cp) interactions
Torubaev, Yury; Lyssenko, Konstantin A.; Barzilovich, Petro Yu.; Mobin, Shaikh M.; Singh, Ajeet; Saratov, George A.; Mathur, Pradeep; CrystEngComm  (2017) –; doi:10.1039/C7CE00857K

data_7228764
_publ_section_title
;
 Self-assembly of conducting cocrystals via iodine----\p(Cp) interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00857K
_journal_year                    2017
_chemical_formula_moiety         'C14 H14 Fe O2, 1.75 (C2 I2)'
_chemical_formula_sum            'C17.5 H14 Fe I3.5 O2'
_chemical_formula_weight         756.29
_chemical_name_systematic        '1,1'-diiacetylferocene 1,2-diiodoethene'
_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_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.443(2)
_cell_angle_beta                 98.806(2)
_cell_angle_gamma                92.046(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7975(13)
_cell_length_b                   14.719(2)
_cell_length_c                   15.736(2)
_cell_measurement_reflns_used    907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      3.22
_cell_volume                     2045.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16046
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    6.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   0.524
_exptl_transmission_factor_min   0.197
_refine_diff_density_max         2.939
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+15.1473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6925
_reflns_number_total             7850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7ce00857k2.cif
_cod_data_source_block           p1
_cod_original_formula_sum        'C17.50 H14 Fe I3.50 O2'
_cod_database_code               7228764
_shelx_estimated_absorpt_t_min   0.197
_shelx_estimated_absorpt_t_max   0.524
_shelxl_version_number           2014/6
_shelx_res_checksum              8697