Organometallic platinum(ii) complexes of methyl-substituted phenanthrolines
Klein, Axel; McInnes, Eric J. L.; Kaim, Wolfgang; Journal of the Chemical Society, Dalton Transactions  (2002) 2371–; doi:10.1039/b201419j

data_7011550
_publ_section_title
;
 Organometallic platinum(ii) complexes of methyl-substituted
 phenanthrolines
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2371
_journal_paper_doi               10.1039/b201419j
_journal_year                    2002
_chemical_formula_sum            'C32 H34 N2 Pt'
_chemical_formula_weight         641.70
_chemical_name_common
2,9-Dimethyl-1,10-phenanthroline-dimesitylplatinum(II)
_chemical_name_systematic
; 
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.662(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9365(11)
_cell_length_b                   21.999(3)
_cell_length_c                   15.287(3)
_cell_measurement_temperature    183(2)
_cell_volume                     2663.6(7)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXLTL-Plus X-DisK'
_computing_molecular_graphics    'SHELXLTL-Plus XP'
_computing_publication_material  SHELXL-94
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       Siemens-P4
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8259
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.290
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       fraction
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.529
_refine_diff_density_min         -2.945
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+13.9420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1629
_refine_ls_wR_factor_obs         0.1203
_reflns_number_observed          4303
_reflns_number_total             6522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201419j.txt
_cod_data_source_block           ptnpsi2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+13.9420P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+13.9420P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011550