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_7200769
_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), C2 H3 N1, H2 O'
_chemical_formula_sum            'C44 H35 F12 Fe N7 O P2'
_chemical_formula_weight         1023.58
_chemical_name_common            '[Fe(terpyPh)2](PF6)2.MeCN.H2O'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.987(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3232(9)
_cell_length_b                   35.457(3)
_cell_length_c                   12.6761(12)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.674
_cell_measurement_theta_min      2.818
_cell_volume                     4187.9(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.963
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.200
_diffrn_standards_number         163
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            'intense purple'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0050P)^2^+7.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                6562
_reflns_number_total             10047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821883h.txt
_cod_data_source_block           jcm15_4
_cod_original_cell_volume        4187.8(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7200769