CuII complex of emodin with improved anticancer activity as demonstrated by its performance on HeLa and Hep G2 cells
Mandal, Bitapi; Singha, Soumen; Dey, Sanjoy Kumar; Mazumdar, Swagata; Kumar, Sanjay; Karmakar, Parimal; Das, Saurabh; RSC Advances 7 (2017) 41403–; doi:10.1039/C7RA06696A

data_7236510
_publ_section_title
;
 CuII complex of emodin with improved anticancer activity as demonstrated
 by its performance on HeLa and Hep G2 cells
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              41403
_journal_paper_doi               10.1039/C7RA06696A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C30 H18 Cu O10'
_chemical_formula_sum            'C30 H18 Cu O10'
_chemical_formula_weight         602.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-11-09T12:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-04-14 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.01
_cell_angle_beta                 100.75
_cell_angle_gamma                73.93
_cell_formula_units_Z            2
_cell_length_a                   14.394
_cell_length_b                   11.986
_cell_length_c                   7.044
_cell_measurement_temperature    293
_cell_volume                     1147.294
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8 Advanced diffractometer'
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2016-11-09T12:07|BT|bt|bruker
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        49.9805
_pd_meas_2theta_range_min        4.0005
_pd_meas_number_of_points        2300
_pd_phase_name                   'Cu_Emodin complex'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        49.98057
_pd_proc_2theta_range_min        4.00057
_pd_proc_info_datetime           2016-11-09T12:07:22
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    1900.89     2:   -1247.94     3:    581.724     4:   -391.392    
      5:    278.720     6:    109.928     7:   -428.570     8:    338.524    
      9:   -92.6923    10:    129.627    11:   -108.086    12:   -61.2382    
     13:    231.281    14:   -170.794    15:    18.8359    16:   -79.4986    
     17:    81.1517    18:    4.65875    19:   -177.043    20:    137.066    
     21:   -14.4034    22:    59.2608    23:   -49.0751    24:   -1.49504    
     25:    98.2928    26:   -46.8627    27:   -40.8502    28:   -53.3582    
     29:    66.9985    30:    14.7217    31:   -41.8940    32:    17.9850    
     33:    36.6063    34:    6.36096    35:   -81.7974    36:    61.4381    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   = 8592.400 #2(GV)   = -695.913 #3(GW)   =  245.802
 #4(GP)   =    0.000 #5(LX)   =    0.111 #6(LY)   =    0.000
 #7(S/L)  =   0.0038 #8(H/L)  =   0.0329
 #9(trns) =     1.53 #10(shft)=  -2.6032
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.794 #15(L22) =    1.451 #16(L33) =   11.532
 #17(L12) =   -0.636 #18(L13) =   -3.330 #19(L23) =    2.641
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0345
_pd_proc_ls_prof_wR_expected     0.0210
_pd_proc_ls_prof_wR_factor       0.0463
_pd_proc_number_of_points        2300
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.54036
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.830
_reflns_d_resolution_low         13.608
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             589
_cod_data_source_file            c7ra06696a2.cif
_cod_data_source_block           BT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (23 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1147.29395
_cod_original_sg_symbol_Hall     'P -1'
_cod_database_code               7236510
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000