Preparation, characterisation and structures of copper(II) complexes of an asymmetric anti-cancer drug analogue †
Moubaraki, Boujemaa; Murray, Keith S.; Ranford, John D.; Vittal, Jagadese J.; Wang, Xiaobai; Xu, Yan; Journal of the Chemical Society, Dalton Transactions  (1999) 3573–; doi:10.1039/a905020e

data_7027624
_publ_section_title
;
 Preparation, characterisation and structures of copper(II) complexes of
 an asymmetric anti-cancer drug analogue&#x200A;&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3573
_journal_paper_doi               10.1039/a905020e
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_sum            'C38 H22 Cu4 F18 N12 O12 S2'
_chemical_formula_weight         1498.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                76.880(1)
_cell_angle_beta                 78.937(1)
_cell_angle_gamma                67.718(1)
_cell_formula_units_Z            1
_cell_length_a                   9.4999(2)
_cell_length_b                   12.2367(2)
_cell_length_c                   12.5765(3)
_cell_measurement_reflns_used    5530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.70
_cell_measurement_theta_min      3.34
_cell_volume                     1308.39(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'frames \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7281
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'transparent green'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'triclinicy shape'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment
;
riding models were used to place the hydrogen atoms in their idealized
positions.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     1074
_refine_ls_restrained_S_all      1.267
_refine_ls_restrained_S_obs      1.320
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_obs          0.0573
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+3.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1631
_refine_ls_wR_factor_obs         0.1574
_reflns_number_observed          4500
_reflns_number_total             5179
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905020Esup1.cif
_cod_data_source_block           jdr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+3.3313P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+3.3313P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1308.37(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027624