New di-ferrocenyl-ethynylpyridinyl triphenylphosphine copper halide complexes and related di-ferricenyl electro-crystallized materials.
Shah, Hakikulla H.; Al-Balushi, Rayya A; Al-Suti, Mohammed K; Khan, Muhammad S.; Marken, Frank; Sudlow, Anna L.; Kociok-Köhn, Gabriele; Woodall, Christopher H.; Raithby, Paul R.; Molloy, Kieran C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9497–9507; doi:10.1039/c3dt52914b

data_7030462
_publ_section_title
;
 New di-ferrocenyl-ethynylpyridinyl triphenylphosphine copper halide
 complexes and related di-ferricenyl electro-crystallized materials.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9497
_journal_page_last               9507
_journal_paper_doi               10.1039/c3dt52914b
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C140 H114 Br4 Cu4 Fe4 N4 P4, 0.6(C H2 Cl2)'
_chemical_formula_sum            'C70.3 H57.6 Br2 Cl0.6 Cu2 Fe2 N2 P2'
_chemical_formula_weight         1412.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-27T11:55:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0168(3)
_cell_length_b                   20.5385(6)
_cell_length_c                   27.5647(8)
_cell_measurement_reflns_used    249705
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.91
_cell_volume                     6237.0(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
 Methods in Enzymology, Volume 276: Macromolecular Crystallography,
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia,
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '826 0.8 degree images with \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55648
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         3.699
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.53
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.3121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
        Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10663
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+43.3545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                7267
_reflns_number_total             10663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52914b1.cif
_cod_data_source_block           h12kcm8
_cod_depositor_comments
'Adding full bibliography for 7030461--7030463.cif.'
_cod_original_formula_sum        'C70.30 H57.60 Br2 Cl0.60 Cu2 Fe2 N2 P2'
_cod_database_code               7030462
_shelx_estimated_absorpt_t_min   0.312
_shelx_estimated_absorpt_t_max   0.884