Wiring terpyridine: approaches to alkynylthienyl 2,2′:6′,2″-terpyridines
Constable, Edwin C.; Figgemeier, Egbert; Housecroft, Catherine E.; Kokatam, Swarna Latha; Medlycott, Elaine A.; Neuburger, Markus; Schaffner, Silvia; Zampese, Jennifer A.; Dalton Transactions  (2008) 6752–6762; doi:10.1039/b811747k

data_7004750
_publ_section_title
;
 Wiring terpyridine: approaches to alkynylthienyl
 2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridines
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6752
_journal_page_last               6762
_journal_paper_doi               10.1039/b811747k
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H24 Br2 N6 Ru S2, 2(F6 P), 2(C H3 N O2)'
_chemical_formula_sum            'C40 H30 Br2 F12 N8 O4 P2 Ru S2'
_chemical_formula_weight         1301.66
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 118.1874(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.2425(5)
_cell_length_b                   9.13940(10)
_cell_length_c                   27.5009(3)
_cell_measurement_reflns_used    23896
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     9358.17(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74588
_diffrn_reflns_theta_full        28.004
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       plate
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.08
_refine_diff_density_min         -2.11
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.195(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0693
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         19131
_refine_ls_number_restraints     2002
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004978
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
14.1 -13.9 14.6 -3.78 2.11
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0480
_reflns_limit_h_max              55
_reflns_limit_h_min              -55
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              -36
_reflns_number_gt                19131
_reflns_number_total             21976
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4387(4)
_oxford_structure_analysis_title '6111128 em96_173k'
_cod_data_source_file            b811747k.txt
_cod_data_source_block           em96_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 1 c 1 '
_cod_original_formula_sum        'C40 H30 Br2 F12 N8 O4 P2 Ru1 S2'
_cod_database_code               7004750