Ligands and complexes with supramolecular aromatic-aromatic interactions: iron(II) and ruthenium(II) complexes of 2,2':6',2''-terpyridines with pendant naphthalene groups.
Chow, Hoi Shan; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Dalton transactions (Cambridge, England : 2003)  (2006) 2881–2890; doi:10.1039/b515610f

data_7006925
_publ_section_title
;
 Ligands and complexes with supramolecular aromatic-aromatic
 interactions: iron(II) and ruthenium(II) complexes of
 2,2':6',2''-terpyridines with pendant naphthalene groups.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2881
_journal_page_last               2890
_journal_paper_doi               10.1039/b515610f
_journal_year                    2006
_chemical_formula_moiety         'C56 H46 Fe N6 O4, 2(F6 P)'
_chemical_formula_sum            'C56 H46 F12 Fe N6 O4 P2'
_chemical_formula_weight         1212.79
_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
_audit_creation_date             05-10-25
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 94.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.897(3)
_cell_length_b                   32.914(11)
_cell_length_c                   18.693(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     10359(7)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.109
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64205
_diffrn_reflns_theta_full        23.537
_diffrn_reflns_theta_max         24.017
_diffrn_reflns_theta_min         1.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         10772
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.049002
_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:
6.21 5.99 5.45 1.02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0783
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              0
_reflns_limit_k_min              -37
_reflns_limit_l_max              0
_reflns_limit_l_min              -21
_reflns_number_gt                10772
_reflns_number_total             16197
_reflns_threshold_expression     I>1.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1935(4)
_oxford_structure_analysis_title '12011120 hsc29_173k'
_cod_data_source_file            b515610f.txt
_cod_data_source_block           hsc29_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      'P 21/n'
_cod_database_code               7006925