β-Lactam and Penicillin Substituted Mesoionic Metal Carbene Complexes
Sierra, Miguel A.; Avello, Marta G.; Moreno-Latorre, María; de la Torre, Maria C.; Casarrubios, Luis; Hemmert, Catherine; GORNITZKA, Heinz; Organic & Biomolecular Chemistry  (2022) –; doi:10.1039/D2OB00216G

data_7158564
_publ_section_title
;
 \b-Lactam and Penicillin Substituted Mesoionic Metal Carbene Complexes
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00216G
_journal_year                    2022
_chemical_formula_sum            'C33 H33 I2 N5 O4 Pt'
_chemical_formula_weight         1012.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.735(2)
_cell_angle_beta                 106.457(2)
_cell_angle_gamma                94.822(2)
_cell_formula_units_Z            6
_cell_length_a                   12.5954(5)
_cell_length_b                   20.4792(8)
_cell_length_c                   21.2634(9)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.89
_cell_measurement_theta_min      2.99
_cell_volume                     5233.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            184964
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         3.406
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.4271
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       plate
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.102
_refine_diff_density_min         -3.635
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         28040
_refine_ls_number_restraints     849
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+79.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19649
_reflns_number_total             28040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob00216g2.cif
_cod_data_source_block           MGM877B_a
_cod_database_code               7158564
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.593
_shelxl_version_number           2014-3
_shelx_res_checksum              40536