Platinum(II) and palladium(II) metallomacrocycles derived from cationic 4,4'-bipyridinium, 3-aminopyrazinium and 2-aminopyrimidinium ligands.
Schilter, David; Clegg, Jack K.; Harding, Margaret M.; Rendina, Louis M.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 239–247; doi:10.1039/b916579g

data_7024407
_publ_section_title
;
 Platinum(II) and palladium(II) metallomacrocycles derived from cationic
 4,4'-bipyridinium, 3-aminopyrazinium and 2-aminopyrimidinium ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              239
_journal_page_last               247
_journal_paper_doi               10.1039/b916579g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C16 H18 N6, C0.95 F3.15 O2.85 P0.05 S0.95, C F3 O3 S'
_chemical_formula_sum            'C17.95 H18 F6.15 N6 O5.85 P0.05 S1.95'
_chemical_formula_weight         592.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.435(2)
_cell_angle_beta                 112.739(2)
_cell_angle_gamma                100.330(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6224(4)
_cell_length_b                   11.2521(5)
_cell_length_c                   12.3853(5)
_cell_measurement_reflns_used    7706
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      39.471
_cell_measurement_theta_min      2.303
_cell_volume                     1181.73(9)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
POV-Ray 3.5 (Cason, 2002)
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79449
_diffrn_reflns_theta_full        40.05
_diffrn_reflns_theta_max         40.05
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         14574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0496P)^2^+0.2401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                12323
_reflns_number_total             14574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916579g.txt
_cod_data_source_block           lj215sad
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_intl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        ' C17.95 H18 F6.15 N6 O5.85 P0.05 S1.95 '
_cod_database_code               7024407