Crystal packing in metal complexes of 4′-phenylterpyridine and related ligands: occurrence of the 2D and 1D terpy embrace arrays
McMurtrie, John; Dance, Ian; CrystEngComm 11 (2009) 1141–; doi:10.1039/b821883h

data_7200768
_publ_section_title
;
 Crystal packing in metal complexes of 4&#x2032;-phenylterpyridine and
 related ligands: occurrence of the 2D and 1D terpy embrace arrays
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1141
_journal_paper_doi               10.1039/b821883h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C42 H30 N6 Fe1, 2(P1 F6), 2(C3 H7 N1 O1)'
_chemical_formula_sum            'C48 H44 F12 Fe N8 O2 P2'
_chemical_formula_weight         1110.70
_chemical_name_common            '[Fe(terpyPh)2](PF6)2.4DMF'
_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
_cell_angle_alpha                96.778(2)
_cell_angle_beta                 92.357(2)
_cell_angle_gamma                91.431(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7907(10)
_cell_length_b                   9.0547(10)
_cell_length_c                   30.257(3)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.254
_cell_measurement_theta_min      2.321
_cell_volume                     2388.4(4)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0.02
_diffrn_standards_number         294
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            'intense purple'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.532
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10755
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                9648
_reflns_number_total             10755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821883h.txt
_cod_data_source_block           jcm39_3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200768