Vectorial property dependence in bis{4′-(n-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii) and ruthenium(ii) complexes with n = 2, 3 and 4
Beves, Jonathon E.; Dunphy, Emma L.; Constable, Edwin C.; Housecroft, Catherine E.; Kepert, Cameron J.; Neuburger, Markus; Price, David J.; Schaffner, Silvia; Dalton Transactions  (2008) 386–; doi:10.1039/b714970k

data_7003260
_publ_section_title
;
 Vectorial property dependence in
 bis{4&#x2032;-(n-pyridyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine}iron(ii)
 and ruthenium(ii) complexes with n = 2, 3 and 4
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              386
_journal_paper_doi               10.1039/b714970k
_journal_year                    2008
_chemical_formula_sum            'C40 H36 F12 N8 O2 P2 Ru'
_chemical_formula_weight         1051.78
_chemical_name_common            '[Ru(tpy(2-py))2](PF6)2.4H2O'
_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                94.305(5)
_cell_angle_beta                 99.731(4)
_cell_angle_gamma                113.697(4)
_cell_formula_units_Z            4
_cell_length_a                   16.124(4)
_cell_length_b                   16.170(4)
_cell_length_c                   17.526(4)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.02
_cell_volume                     4071.9(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         294
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.970000
_exptl_absorpt_correction_T_min  0.840948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         18394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0852P)^2^+12.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                13834
_reflns_number_total             18394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714970k.txt
_cod_data_source_block           jb512abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4071.9(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003260