Synthesis and Structural Properties of Aza[n]helicene Platinum Complexes: Control of Cis and Trans Stereochemistry.
Mendola, Daniele; Saleh, Nidal; Hellou, Nora; Vanthuyne, Nicolas; Roussel, Christian; Toupet, Loïc; Castiglione, Franca; Melone, Federica; Caronna, Tullio; Fontana, Francesca; Martí-Rujas, Javier; Parisini, Emilio; Malpezzi, Luciana; Mele, Andrea; Crassous, Jeanne; Inorganic chemistry 55 (2016) 2009–2017; doi:10.1021/acs.inorgchem.5b02276

data_4346878
_publ_section_title
;
 Synthesis and Structural Properties of Aza[n]helicene Platinum Complexes:
 Control of Cis and Trans Stereochemistry.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2009
_journal_page_last               2017
_journal_paper_doi               10.1021/acs.inorgchem.5b02276
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C39.25 H28.5 Cl2.5 N P Pt'
_chemical_formula_weight         828.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                63.717(5)
_cell_angle_beta                 72.489(5)
_cell_angle_gamma                76.041(5)
_cell_formula_units_Z            2
_cell_length_a                   11.729(5)
_cell_length_b                   12.493(5)
_cell_length_c                   13.546(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1683.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10781
_diffrn_reflns_theta_full        59.01
_diffrn_reflns_theta_max         59.01
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    10.287
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.2812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             813
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0566P)^2^+11.0778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                2777
_reflns_number_total             3721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02276_si_002.cif
_cod_data_source_block           dm49-inv
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39.25 H28.50 Cl2.50 N P Pt'
_cod_database_code               4346878