Selective formation of discrete versus polymeric copper organophosphates: DNA cleavage and cytotoxic activity
Bhat, Gulzar A.; Maqbool, Raihana; Dar, Aijaz; Hussain, Mahboob Ul; Murugavel, Ramaswamy; Dalton Trans.  (2017) –; doi:10.1039/C7DT02763J

data_7044228
_publ_section_title
;
 Selective formation of discrete versus polymeric copper organophosphates:
 DNA cleavage and cytotoxic activity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02763J
_journal_year                    2017
_chemical_formula_sum            'C94 H122 Br4 Cu3 N8 O24 P4'
_chemical_formula_weight         2382.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.074(8)
_cell_angle_beta                 99.545(6)
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_cell_length_b                   13.932(7)
_cell_length_c                   19.316(7)
_cell_measurement_reflns_used    6009
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      6.706
_cell_volume                     2509(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.0807
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32762
_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_full        59.993
_diffrn_reflns_theta_max         59.993
_diffrn_reflns_theta_min         6.706
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       needle
_exptl_crystal_F_000             1221
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.691
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_refine_ls_number_reflns         7359
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_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             7359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02763j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044228
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              31566