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_7227870
_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         'C25 H17 Cu N3 O5'
_chemical_formula_sum            'C25 H17 Cu N3 O5'
_chemical_formula_weight         502.97
_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             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                 102.082(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8175(3)
_cell_length_b                   12.8309(4)
_cell_length_c                   19.0229(8)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1060
_cell_measurement_theta_min      4.1350
_cell_volume                     2104.51(14)
_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   30.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 39

  2 omega -108.00  -20.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -64.0000  -30.0000 88

  3 omega -112.00  -37.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000   60.0000 75

  4 omega  -60.00  -32.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000    0.0000 28

  5 omega   25.00  100.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       55.0276 -125.0000  120.0000 75

  6 omega   51.00  124.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -       55.0276   38.0000 -120.0000 73

  7 omega   37.00   92.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000    0.0000 55

  8 omega   40.00  114.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000   30.0000 74

  9 omega  124.00  166.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  111.0000    0.0000 42

 10 omega   46.00   73.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000 -180.0000 27

 11 omega   77.00  104.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553 -111.0000 -180.0000 27

 12 omega   91.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553   50.0000  120.0000 87

 13 omega   39.00   77.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -38.0000  -30.0000 38

 14 omega   44.00  147.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -92.0000   60.0000 103

 15 omega  103.00  176.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553   64.0000  -30.0000 73

 16 omega   39.00   65.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      110.0553  -25.0000 -150.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0275509000
_diffrn_orient_matrix_UB_12      -0.0139381000
_diffrn_orient_matrix_UB_13      0.0821512000
_diffrn_orient_matrix_UB_21      -0.0153516000
_diffrn_orient_matrix_UB_22      -0.1189831000
_diffrn_orient_matrix_UB_23      -0.0098832000
_diffrn_orient_matrix_UB_31      0.1758299000
_diffrn_orient_matrix_UB_32      -0.0081658000
_diffrn_orient_matrix_UB_33      0.0038974000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8604
_diffrn_reflns_theta_full        72.21
_diffrn_reflns_theta_max         72.21
_diffrn_reflns_theta_min         4.19
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76243
_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    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0968P)^2^+1.7019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                3296
_reflns_number_total             4148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01025g2.cif
_cod_data_source_block           an-1
_cod_original_cell_volume        2104.50(13)
_cod_database_code               7227870
_chemical_oxdiff_formula         'C H N O S'
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5(0.5) O1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C20(H20), C30(H30), C6(H6), C5(H5), C28(H28), C25(H25),
 C23(H23), C21(H21), C27(H27), C22(H22), C26(H26), C29(H29)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'