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_7034163
_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_structural
'[{Cu5Br(CH3CN)5(P3C20H22)4Cu(MeCN)2CuBr2}2Cu(CH3CN)2] CuBr2 *2(CH3CN)'
_chemical_formula_sum            'C196 H230 Br8 Cu16 N18 P24'
_chemical_formula_weight         5237.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.6111(4)
_cell_length_b                   20.1860(2)
_cell_length_c                   23.5404(3)
_cell_measurement_reflns_used    36954
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      3.1120
_cell_volume                     12325.5(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Supernova, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.282
_diffrn_reflns_theta_min         2.774
_diffrn_source                   'Supernova Cu'
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
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    1.411
_exptl_crystal_description       prism
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.2506
_exptl_crystal_size_mid          0.1262
_exptl_crystal_size_min          0.0391
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2350
_refine_ls_number_reflns         38117
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1584
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                33313
_reflns_number_total             38117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00303b2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7034160--7034167.cif.'
_cod_database_code               7034163
_shelxl_version_number           2014-3
_shelx_res_checksum              27688