Two novel chiral tetranucleate copper-based complexes: crystal structures, nanoparticles, and inhibiting angiogenesis and the growth of human breast cancer by regulating the VEGF/VEGFR2 signal pathway in vitro.
Zhang, Pei-Lu; Hou, Xiao-Xiao; Liu, Mei-Rong; Huang, Fu-Ping; Qin, Xiu-Ying; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6043–6055; doi:10.1039/d0dt00380h

data_7703986
_publ_section_title
;
 Two novel chiral tetranucleate copper-based complexes: crystal
 structures, nanoparticles, and inhibiting angiogenesis and the growth of
 human breast cancer by regulating the VEGF/VEGFR2 signal pathway in
 vitro.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6043
_journal_page_last               6055
_journal_paper_doi               10.1039/d0dt00380h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H56 Cu4 N8 O16 S4'
_chemical_formula_sum            'C48 H56 Cu4 N8 O16 S4'
_chemical_formula_weight         1383.40
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
_space_group_name_H-M_alt        'P 42'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-14 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2730(3)
_cell_length_b                   14.2730(3)
_cell_length_c                   13.9589(3)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8120
_cell_measurement_theta_min      4.0230
_cell_volume                     2843.69(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     21.00  60.00   1.00    5.00    --   18.63 -99.00  60.00   39
  2  \w    -70.00 -27.00   1.00    5.00    --  -18.94 -38.00  60.00   43
  3  \w    -49.00  50.00   1.00    5.00    --  -18.94  77.00 -90.00   99
  4  \w    -85.00 -26.00   1.00    5.00    --  -18.94 -77.00   0.00   59
  5  \w    -62.00  24.00   1.00    5.00    --  -18.94  19.00 120.00   86
  6  \w    -81.00   8.00   1.00    5.00    --  -18.94 -77.00 150.00   89
  7  \w    -61.00 -36.00   1.00    5.00    --  -18.94-178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122278000
_diffrn_orient_matrix_UB_12      -0.0439915000
_diffrn_orient_matrix_UB_13      0.0201289000
_diffrn_orient_matrix_UB_21      -0.0453624000
_diffrn_orient_matrix_UB_22      0.0173219000
_diffrn_orient_matrix_UB_23      0.0107634000
_diffrn_orient_matrix_UB_31      -0.0161595000
_diffrn_orient_matrix_UB_32      -0.0154078000
_diffrn_orient_matrix_UB_33      -0.0453768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.510
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             1416
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4107
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00380h2.cif
_cod_data_source_block           m20181025-h12
_cod_depositor_comments
'Adding full bibliography for 7703986--7703987.cif.'
_cod_original_cell_volume        2843.69(13)
_cod_database_code               7703986
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1 Cu1'
_reflns_odcompleteness_completeness 99.64
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H22A-H24C
 2.2 with sigma of 0.001
 C16-C15
 1.39 with sigma of 0.001
 C17-C18
 1.39 with sigma of 0.001
 C3-C4
 1.39 with sigma of 0.001
 C5-C6
 1.39 with sigma of 0.001
3. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C20(H20A,H20B), C22(H22A,H22B), C10(H10A,H10B), C11(H11A,H11B),
 C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C6(H6), C15(H15), C19(H19), C3(H3), C18(H18), C4(H4)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_shelx_res_checksum              9882
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.861