Unexpected fragmentations of triphosphaferrocene - formation of supramolecular assemblies containing the (1,2,4-P3C2Mes2)(-) ligand.
Heindl, Claudia; Kuntz, Andrea; Peresypkina, Eugenia V.; Virovets, Alexander V.; Zabel, Manfred; Lüdeker, David; Brunklaus, Gunther; Scheer, Manfred; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6502–6509; doi:10.1039/c5dt00303b

data_7034162
_publ_section_title
;
 Unexpected fragmentations of triphosphaferrocene - formation of
 supramolecular assemblies containing the (1,2,4-P3C2Mes2)(-) ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6502
_journal_page_last               6509
_journal_paper_doi               10.1039/c5dt00303b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C112 H136 Br16 Cu20 N16 P12, 6(C2 H3 N)'
_chemical_formula_structural
'[{Cu7Br4(P3 C2(C9 H11)2)2(MeCN)7}2{Cu2Br2(MeCN)2}{Cu2Br3}2]*6(MeCN)'
_chemical_formula_sum            'C124 H154 Br16 Cu20 N22 P12'
_chemical_formula_weight         4873.69
_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
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.321(2)
_cell_angle_beta                 96.606(2)
_cell_angle_gamma                108.593(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7655(4)
_cell_length_b                   16.7179(5)
_cell_length_c                   17.9266(5)
_cell_measurement_reflns_used    12342
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.2420
_cell_measurement_theta_min      2.4120
_cell_volume                     4162.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25708
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.39
_diffrn_reflns_theta_min         2.48
_diffrn_source_type              Micro-source
_exptl_absorpt_coefficient_mu    8.645
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.1247
_exptl_crystal_size_mid          0.0690
_exptl_crystal_size_min          0.0361
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         15945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                11431
_reflns_number_total             15945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00303b2.cif
_cod_data_source_block           ne
_cod_depositor_comments
'Adding full bibliography for 7034160--7034167.cif.'
_cod_database_code               7034162