<i>trans</i>-Bis(3-aminoflavone-κ^2^<i>N</i>,<i>O</i>)bis(perchlorato-κ<i>O</i>)copper(II), a new potential antitumour agent
Rybarczyk-Pirek, Agnieszka J.; Małecka, Magdalena; Glinka, Łukasz; Ochocki, Justyn; Acta Crystallographica Section C 63 (2007) m410–m412; doi:10.1107/S010827010703747X

data_2016132
_publ_section_title
;<i>trans</i>-Bis(3-aminoflavone-\k^2^<i>N</i>,<i>O</i>)bis(perchlorato-\k<i>O</i>)copper(II),
 a new potential antitumour agent
;
_journal_coeditor_code           BM3030
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m410
_journal_page_last               m412
_journal_paper_doi               10.1107/S010827010703747X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (Cl O4)2 (C15 H11 N O2)2]'
_chemical_formula_moiety         'C30 H22 Cl2 Cu N2 O12'
_chemical_formula_sum            'C30 H22 Cl2 Cu N2 O12'
_chemical_formula_weight         736.95
_chemical_name_common
;
trans-Bis(3-aminoflavone-\k^2^<i>N</i>,<i>O</i>)bis(perchlorato-\k<i>O</i>)
copper(II)
;
_chemical_name_systematic
;
trans-bis(3-amino-2-phenyl-4H-1-benzopyran-4-one-
\k^2^N,O^4^)bis(perchlorato-\kO)copper(II)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                103.142(10)
_cell_angle_beta                 101.398(9)
_cell_angle_gamma                98.332(9)
_cell_formula_units_Z            1
_cell_length_a                   5.4957(6)
_cell_length_b                   11.6909(14)
_cell_length_c                   11.7435(14)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      0.99
_cell_volume                     705.88(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2000)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDSII image-plate'
_diffrn_measurement_method       \j
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(WinGX; Farrugia, 1999)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0465P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1851
_reflns_number_total             2503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016132
_cod_database_fobs_code          2016132