Vinylimidazole coordination modes to Pt and Au metal centers
Jääskeläinen, Sirpa; Koshevoy, Igor O.; Suvanto, Sari; Ryhänen, Tiina; Hirva, Pipsa; New Journal of Chemistry 44 (2020) 12762–12770; doi:10.1039/D0NJ00845A

data_7059770
_publ_section_title
;
 Vinylimidazole coordination modes to Pt and Au metal centers
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12762
_journal_page_last               12770
_journal_paper_doi               10.1039/D0NJ00845A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C5 H7 Cl3 N2 Pt, H2 O'
_chemical_formula_sum            'C5 H9 Cl3 N2 O Pt'
_chemical_formula_weight         414.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.214(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6036(13)
_cell_length_b                   12.158(2)
_cell_length_c                   12.513(2)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.23
_cell_measurement_theta_min      3.37
_cell_volume                     1000.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21058
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.255
_diffrn_reflns_theta_min         3.351
_exptl_absorpt_coefficient_mu    14.780
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.153
_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     112
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5340
_reflns_number_total             6022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00845a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059770--7059773.cif.

 Adding full bibliography for 7059770--7059773.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059770
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.091
_shelx_estimated_absorpt_t_max   0.141
_shelx_res_checksum              81882