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_1549728
_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         'C17 H12 N2 O3'
_chemical_formula_sum            'C17 H13 N2 O3'
_chemical_formula_weight         293.29
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-04-06 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.040(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2523(7)
_cell_length_b                   8.0408(4)
_cell_length_c                   12.7339(6)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.9720
_cell_measurement_theta_min      4.0630
_cell_volume                     1356.69(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -1.00   86.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   57.0000   60.0000 87

  2 omega  -54.00   49.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -19.0000 -120.0000 103

  3 omega   15.00   59.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -99.0000  -60.0000 44

  4 omega  -45.00   33.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -57.0000 -180.0000 78

  5 omega  -10.00   42.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   77.0000  150.0000 52

  6 omega  -18.00    7.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.7048   38.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0221951000
_diffrn_orient_matrix_UB_12      0.0169512000
_diffrn_orient_matrix_UB_13      0.0490993000
_diffrn_orient_matrix_UB_21      -0.0449535000
_diffrn_orient_matrix_UB_22      0.0262546000
_diffrn_orient_matrix_UB_23      -0.0261814000
_diffrn_orient_matrix_UB_31      -0.0188472000
_diffrn_orient_matrix_UB_32      -0.0825061000
_diffrn_orient_matrix_UB_33      0.0017901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99106
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.5300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                1945
_reflns_number_total             2390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8mt00125a2.cif
_cod_data_source_block           1b-la
_cod_original_cell_volume        1356.70(11)
_cod_database_code               1549728
_chemical_oxdiff_formula         'C1 H1 O1 N1 La1'
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), N14(H14), C15(H15), C19(H19), C20(H20), C21(H21),
 C22(H22)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'