Exploring the Transphobia Effect on Heteroleptic NHC Cycloplatinated Complexes.
Fuertes, Sara; Chueca, Andrés J; Sicilia, Violeta; Inorganic chemistry 54 (2015) 9885–9895; doi:10.1021/acs.inorgchem.5b01655

data_4346541
_publ_section_title
;
 Exploring the Transphobia Effect on Heteroleptic NHC Cycloplatinated
 Complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9885
_journal_page_last               9895
_journal_paper_doi               10.1021/acs.inorgchem.5b01655
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C29 H23 Cl N3 P Pt, (C H4 O)'
_chemical_formula_sum            'C30 H27 Cl N3 O P Pt'
_chemical_formula_weight         707.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0125(3)
_cell_length_b                   7.69210(10)
_cell_length_c                   19.6958(4)
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1250
_cell_measurement_theta_min      4.4050
_cell_volume                     2628.60(9)
_computing_cell_refinement
;
'Wed Mar 04 17:42:29 2015'
;
_computing_data_collection
;
'Wed Mar 04 17:42:29 2015'
;
_computing_data_reduction
;
'Wed Mar 04 17:42:29 2015'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23677
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    5.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.4800
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.509
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0289P)^2^+2.2381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                5748
_reflns_number_total             6355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01655_si_002.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        2628.60(8)
_cod_database_code               4346541