[n + n]-Heterometallomacrocyclic complexes (n > or = 2) prepared from platinum(II)-centred ditopic 2,2':6',2''-terpyridine ligands: dimensional cataloguing by pulsed-field gradient spin-echo NMR spectroscopy.
Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Shardlow, Ellen J.; Dalton transactions (Cambridge, England : 2003)  (2007) 1593–1602; doi:10.1039/b618197j

data_7005219
_publ_section_title
;
 [n + n]-Heterometallomacrocyclic complexes (n &gt; or = 2) prepared
 from platinum(II)-centred ditopic 2,2':6',2''-terpyridine ligands:
 dimensional cataloguing by pulsed-field gradient spin-echo NMR
 spectroscopy.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1593
_journal_page_last               1602
_journal_paper_doi               10.1039/b618197j
_journal_year                    2007
_chemical_formula_moiety         'C18 H13 N3 O1'
_chemical_formula_sum            'C18 H13 N3 O'
_chemical_formula_weight         287.32
_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
_audit_creation_date             06-06-19
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                87.7010(19)
_cell_angle_beta                 83.9528(19)
_cell_angle_gamma                82.9919(17)
_cell_formula_units_Z            2
_cell_length_a                   3.95720(10)
_cell_length_b                   12.1228(4)
_cell_length_c                   14.6442(4)
_cell_measurement_reflns_used    4017
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     693.12(3)
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.026
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8003
_diffrn_reflns_theta_full        30.054
_diffrn_reflns_theta_max         30.054
_diffrn_reflns_theta_min         3.231
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       70(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000677
_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:
0.653 0.790 0.465 0.194 0.670E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0780
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0437
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2496
_reflns_number_total             4065
_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          0.7768(15)
_oxford_structure_analysis_title '8091343 ejs_ligand_173k'
_cod_data_source_file            b618197j.txt
_cod_data_source_block           ejs_ligand
_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_formula_sum        'C18 H13 N3 O1'
_cod_database_code               7005219