Toward an Iron(II) Spin-Crossover Grafted Phosphazene Polymer
Ross J. Davidson; Eric W. Ainscough; Andrew M. Brodie; Geoffrey B. Jameson; Mark R. Waterland; Harry R. Allcock; Mark D. Hindenlang; Boujemaa Moubaraki; Keith S. Murray; Keith C. Gordon; Raphael Horvath; Guy N. L. Jameson; Inorganic Chemistry 51 (2012) 8307–8316; doi:10.1021/ic300853f

data_4329876
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, 
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.M.Brodie@massey.ac.nz
_publ_section_title
;
 Toward an Iron(II) Spin-Crossover Grafted Phosphazene Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8307
_journal_page_last               8316
_journal_paper_doi               10.1021/ic300853f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C102 H78 Fe N12 O12 P6, 2(F6 P)'
_chemical_formula_sum            'C102 H78 F12 Fe N12 O12 P8'
_chemical_formula_weight         2195.40
_chemical_name_common            '[Fe(L2)2](PF6)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-06-17
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                86.15(3)
_cell_angle_beta                 84.188(14)
_cell_angle_gamma                87.457(13)
_cell_formula_units_Z            2
_cell_length_a                   9.823(3)
_cell_length_b                   20.681(9)
_cell_length_c                   24.932(10)
_cell_measurement_temperature    90(2)
_cell_volume                     5024(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105319
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst., 1995, A51, 33'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       needle
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
 C2H3N molecules disordered over several sites and orientations were
found in the unit cell.
The contributions from these were removed using Platon / SQUEEZE.
57 electrons / cell were removed (2.59 C2H3N = 57e-)
and 315.5 A3 was left by the void.
;
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         24825
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+8.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                15518
_reflns_number_total             24825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300853f_si_002_1.cif
_cod_data_source_block           rjd369c
_cod_database_code               4329876