New Multi-Ferrocenyl- and Multi-Ferricenyl- Materials via Coordination-Driven Self-Assembly and via Charge-Driven Electro-Crystallization
Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Anna L. Sudlow; Paul R. Raithby; Gabriele Kociok-Köhn; Kieran C. Molloy; Frank Marken; Inorganic Chemistry 52 (2013) 12012–12022; doi:10.1021/ic401803p

data_4336448
_publ_section_title
;
 New Multi-Ferrocenyl- and Multi-Ferricenyl- Materials via
 Coordination-Driven Self-Assembly and via Charge-Driven
 Electro-Crystallization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12012
_journal_page_last               12022
_journal_paper_doi               10.1021/ic401803p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C68 H52 Cu4 Fe4 I4 N4, 2(C H Cl3)'
_chemical_formula_sum            'C70 H54 Cl6 Cu4 Fe4 I4 N4'
_chemical_formula_weight         2149.07
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-11-26T19:11:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.970(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2705(7)
_cell_length_b                   9.8792(2)
_cell_length_c                   31.8663(8)
_cell_measurement_reflns_used    12851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6078
_cell_measurement_theta_min      2.7878
_cell_volume                     7377.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            36127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       prism
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9262
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+27.0909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6818
_reflns_number_total             9262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401803p_si_001_2.cif
_cod_data_source_block           228
_cod_original_cell_volume        7377.8(3)
_cod_database_code               4336448