Highly-metallized phosphonium polyelectrolytes.
Rabiee Kenaree, Amir; Berven, Bradley M.; Ragogna, Paul J.; Gilroy, Joe B.; Chemical communications (Cambridge, England) 50 (2014) 10714–10717; doi:10.1039/c4cc05296j

data_7124578
_publ_section_title
;
 Highly-metallized phosphonium polyelectrolytes.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10714
_journal_page_last               10717
_journal_paper_doi               10.1039/c4cc05296j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C36 H39 Fe3 P'
_chemical_formula_weight         670.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                85.1800(10)
_cell_angle_beta                 82.1170(10)
_cell_angle_gamma                74.9990(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1849(5)
_cell_length_b                   11.6315(4)
_cell_length_c                   11.8872(5)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.09
_cell_measurement_theta_min      2.72
_cell_volume                     1477.77(10)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            38700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.080
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         12916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.3112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10800
_reflns_number_total             12916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc05296j2.cif
_cod_data_source_block           4c
_cod_database_code               7124578
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.803
_shelxl_version_number           2014-3
_shelx_res_checksum              79092
_shelx_hkl_checksum              9904