Synthesis and antitumor mechanisms of two novel platinum(II) complexes with 3-(2′-benzimidazolyl)-7-methoxycoumarin
Qin, Qi-Pin; Wang, Shulong; Tan, Mingxiong; Wang, Zhen-Feng; Huang, Xiao-Ling; Wei, Qingmin; Shi, Bei-Bei; Zou, Bi-Qun; Liang, Hong; Metallomics  (2018) –; doi:10.1039/C8MT00125A

data_1549729
_publ_section_title
;
 Synthesis and antitumor mechanisms of two novel platinum(II) complexes
 with 3-(2&#x2032;-benzimidazolyl)-7-methoxycoumarin
;
_journal_name_full               Metallomics
_journal_paper_doi               10.1039/C8MT00125A
_journal_year                    2018
_chemical_formula_moiety         'C21 H23 Cl3 N2 O5 Pt2 S2'
_chemical_formula_sum            'C21 H23 Cl3 N2 O5 Pt2 S2'
_chemical_formula_weight         944.07
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2006-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-04-06 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                66.332(6)
_cell_angle_beta                 88.609(4)
_cell_angle_gamma                71.401(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4211(4)
_cell_length_b                   12.9359(8)
_cell_length_c                   13.8521(8)
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.27
_cell_volume                     1454.91(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10849
_diffrn_reflns_theta_full        26.3701
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    10.054
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.1549
_exptl_crystal_description       plate
_exptl_crystal_F_000             879.6174
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.6220
_refine_diff_density_min         -2.6337
_refine_diff_density_rms         0.3533
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             6.2205
_refine_ls_goodness_of_fit_ref   1.0436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0436
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+9.7988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4120
_reflns_number_total             5931
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8mt00125a2.cif
_cod_data_source_block           1(4)
_cod_database_code               1549729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C20(H20), C19(H19), C17(H17), C18(H18), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C3(H3a,H3b,H3c), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C4(H4a,
 H4b,H4c)
;
_olex2_submission_special_instructions 'No special instructions were received'