In vitro apoptosis-inducing effect and gene expression profiles of mixed ligand Cu(ii) complexes derived from 4-acyl pyrazolones on human lung cancer cells
Jadeja, R. N.; Vyas, K. M.; Upadhyay, K. K.; Devkar, R. V.; RSC Adv. 7 (2017) 17107–; doi:10.1039/C7RA01025G

data_7227869
_publ_section_title
;
 In vitro apoptosis-inducing effect and gene expression profiles of mixed
 ligand Cu(ii) complexes derived from 4-acyl pyrazolones on human lung
 cancer cells
;
_journal_issue                   28
_journal_name_full               'RSC Adv.'
_journal_page_first              17107
_journal_paper_doi               10.1039/C7RA01025G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C32 H25 Cu N5 O5'
_chemical_formula_sum            'C32 H25 Cu N5 O5'
_chemical_formula_weight         623.12
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2016-06-29 deposited with the CCDC.
2017-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5069(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.31171(18)
_cell_length_b                   13.8659(3)
_cell_length_c                   18.2058(3)
_cell_measurement_reflns_used    5777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5260
_cell_measurement_theta_min      3.9510
_cell_volume                     2816.31(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega    6.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 27

  2 omega  -73.00  -24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000   30.0000 49

  3 omega -116.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000   90.0000 67

  4 omega -115.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -38.0000   30.0000 36

  5 omega   16.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -77.0000  -90.0000 59

  6 omega  -12.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -57.0000    0.0000 81

  7 omega   76.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276   38.0000  -90.0000 50

  8 omega   30.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0276   38.0000  -90.0000 37

  9 omega   38.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   90.0000 54

 10 omega   43.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  150.0000 50

 11 omega   47.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000    0.0000 33

 12 omega   47.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000   30.0000 46

 13 omega   48.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -77.0000   30.0000 92

 14 omega   39.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -30.0000 45

 15 omega  135.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000    0.0000 40

 16 omega   66.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -64.0000 -120.0000 64

 17 omega   39.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000  -60.0000 72

 18 omega   58.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0553  178.0000  120.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0900126000
_diffrn_orient_matrix_UB_12      0.0254861000
_diffrn_orient_matrix_UB_13      0.0519590000
_diffrn_orient_matrix_UB_21      -0.0542690000
_diffrn_orient_matrix_UB_22      -0.1018866000
_diffrn_orient_matrix_UB_23      -0.0109082000
_diffrn_orient_matrix_UB_31      0.0895088000
_diffrn_orient_matrix_UB_32      -0.0361544000
_diffrn_orient_matrix_UB_33      0.0674453000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11488
_diffrn_reflns_theta_full        72.13
_diffrn_reflns_theta_max         72.13
_diffrn_reflns_theta_min         4.93
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                4690
_reflns_number_total             5542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01025g2.cif
_cod_data_source_block           exp_157_sp242
_cod_database_code               7227869
_chemical_oxdiff_formula         C
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C31(H31), C9(H9), C21(H21), C30(H30), C1(H1), C4(H4), C24(H24), C22(H22),
 C36(H36), C3(H3), C28(H28), C6(H6), C25(H25), C7(H7), C29(H29), C11(H11),
 C37(H37), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C43(H43a,H43b,H43c)
;