C,N-2-[(Dimethylamino)methyl]phenylplatinum Complexes Functionalized with C60as Macromolecular Building Blocks
Meijer, Michel D.; de Wolf, Elwin; Lutz, Martin; Spek, Anthony L.; van Klink, Gerard P. M.; van Koten, Gerard; Organometallics 20 (2001) 4198–; doi:10.1021/om010328g

data_4077356
_publ_section_title
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 C,N-2-[(Dimethylamino)methyl]phenylplatinum Complexes Functionalized with
 C60as Macromolecular Building Blocks
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4198
_journal_paper_doi               10.1021/om010328g
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C64 H62 N4 P2 Pt2, 2(B F4)'
_chemical_formula_sum            'C64 H62 B2 F8 N4 P2 Pt2'
_chemical_formula_weight         1512.92
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.1881(5)
_cell_angle_beta                 98.5576(4)
_cell_angle_gamma                100.5523(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5341(1)
_cell_length_b                   18.7097(2)
_cell_length_c                   22.0895(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3538.44(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52416
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    4.053
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         15898
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.7591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                11585
_reflns_number_total             15898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om010328g.cif
_cod_data_source_block           s2356a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_database_code               4077356