Self-assembly of 2∶2 and 3∶3 metallamacrocyclic complexes of platinum(II) with symmetrical, bipodal N′,N′,N ‴N ‴-tetraalkyl-N,N ″-phenylenedicarbonylbis(thiourea)
Koch, Klaus R.; Bourne, Susan A.; Coetzee, Anita; Miller, Jörn; Journal of the Chemical Society, Dalton Transactions  (1999) 3157–; doi:10.1039/a904181h

data_7027570
_publ_section_title
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 Self-assembly of 2&#x2236;2 and 3&#x2236;3 metallamacrocyclic complexes
 of platinum(II) with symmetrical, bipodal
 N&#x2032;,N&#x2032;,N&#x200A;&#x2034;N&#x200A;&#x2034;-tetraalkyl-N,N&#x200A;&#x2033;-phenylenedicarbonylbis(thiourea)
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_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3157
_journal_paper_doi               10.1039/a904181h
_journal_year                    1999
_chemical_formula_moiety         'C18 H24 N4 O2 Pt1 S2'
_chemical_formula_sum            'C18 H24 N4 O2 Pt S2'
_chemical_formula_weight         587.62
_chemical_melting_point_gt       593.15
_chemical_name_systematic
; 
cis-bis-(3,3,3',3'-tetraethyl-1,1'-isophthaloyl-bis(thiourea))platinum(II)
;
_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
_cell_angle_alpha                80.512(2)
_cell_angle_beta                 82.187(3)
_cell_angle_gamma                84.719(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3986(2)
_cell_length_b                   9.7283(3)
_cell_length_c                   13.0248(4)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.13
_cell_volume                     1037.23(5)
_computing_cell_refinement       'DENZO '
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        SCALEPACK
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7930
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    6.986
_exptl_absorpt_correction_T_max  0.5418
_exptl_absorpt_correction_T_min  0.3355
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Nonius)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+0.8876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                3966
_reflns_number_total             4227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904181Hsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>320\%C' was changed to
'593.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1037.24(5)
_cod_original_formula_sum        'C18 H24 N4 O2 Pt1 S2'
_cod_database_code               7027570