Novel cis-[(NHC)(1)(NHC)(2)(L)Cl]platinum(ii) complexes - synthesis, structures, and anticancer activities.
Rehm, Tobias; Rothemund, Matthias; Muenzner, Julienne K.; Noor, Awal; Kempe, Rhett; Schobert, Rainer; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15390–; doi:10.1039/c6dt02350a

data_7040519
_publ_section_title
;
 Novel cis-[(NHC)(1)(NHC)(2)(L)Cl]platinum(ii) complexes - synthesis,
 structures, and anticancer activities.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15390
_journal_paper_doi               10.1039/c6dt02350a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C53 H53 Cl4 N4 O2 P Pt'
_chemical_formula_weight         1145.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.959(3)
_cell_angle_beta                 74.604(3)
_cell_angle_gamma                73.708(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4460(4)
_cell_length_b                   11.7520(4)
_cell_length_c                   19.7120(8)
_cell_measurement_reflns_used    22260
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      53.17
_cell_measurement_theta_min      3.67
_cell_volume                     2412.88(16)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.257
_diffrn_reflns_theta_min         1.836
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.432
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9655
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7198
_reflns_number_total             9655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02350a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040517--7040520.cif.
;
_cod_database_code               7040519
_shelxl_version_number           2014-3
_shelx_res_checksum              31756