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_7227871
_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         'C34 H26 Cu N5 O5'
_chemical_formula_sum            'C34 H26 Cu N5 O5'
_chemical_formula_weight         648.15
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_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                 100.6935(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9167(2)
_cell_length_b                   13.7410(2)
_cell_length_c                   18.0275(4)
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0310
_cell_measurement_theta_min      4.8760
_cell_volume                     2900.69(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega   14.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 26

  2 omega   -8.00   26.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -150.0000 34

  3 omega  -13.00   23.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000    0.0000 36

  4 omega  -87.00   30.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   19.0000  150.0000 117

  5 omega  -14.00   74.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       55.0276  -57.0000  -60.0000 88

  6 omega   23.00   93.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -       55.0276 -125.0000  -60.0000 70

  7 omega   51.00  115.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000  -90.0000 64

  8 omega   48.00   73.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -60.0000 25

  9 omega   37.00   72.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   60.0000 35

 10 omega   64.00  102.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -50.0000 -150.0000 38

 11 omega   37.00   78.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000  -90.0000 41

 12 omega   37.00   92.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000    0.0000 55

 13 omega   48.00   90.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000  -60.0000 42

 14 omega   42.00   82.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000    0.0000 40

 15 omega  101.00  128.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000  -90.0000 27

 16 omega   44.00   69.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000   30.0000 25

 17 omega   38.00   63.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000    0.0000 25

 18 omega   43.00   85.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000 -180.0000 42

 19 omega   74.00  146.00   1.0000    1.1100
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -92.0000  -90.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0877714000
_diffrn_orient_matrix_UB_12      0.0103937000
_diffrn_orient_matrix_UB_13      -0.0524072000
_diffrn_orient_matrix_UB_21      0.0962882000
_diffrn_orient_matrix_UB_22      0.0114084000
_diffrn_orient_matrix_UB_23      0.0693871000
_diffrn_orient_matrix_UB_31      0.0181420000
_diffrn_orient_matrix_UB_32      -0.1110365000
_diffrn_orient_matrix_UB_33      0.0022163000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11617
_diffrn_reflns_theta_full        72.21
_diffrn_reflns_theta_max         72.21
_diffrn_reflns_theta_min         4.90
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77560
_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    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1137
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0840P)^2^+0.8468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                4818
_reflns_number_total             5596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01025g2.cif
_cod_data_source_block           an-3
_cod_database_code               7227871
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 N1(H1), C15(H15), C23(H23), C8(H8), C7(H7), C9(H9), C13(H13), C12(H12),
 C14(H14), C20(H20), C34(H34), C29(H29), C31(H31), C17(H17), C30(H30), C33(H33),
  C21(H21), C24(H24), C25(H25), C18(H18)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'