(2,2'-Bipyridine)(flavonolato)copper(II) Perchlorate, [Cu(bpy)(fla)]ClO~4~
Lippai, István; Speier, Gábor; Huttner, Gottfried; Zsolnai, László; Acta Crystallographica Section C 53 (1997) 1547–1549; doi:10.1107/S0108270197005568

data_2006728
_publ_contact_author
;
Dr Gabor Speier
Department of Organic Chemistry
University of Veszprem
Egyetem u. 10
H-8201 Veszprem
Hungary
;
_publ_section_title
;
 (2,2'-Bipyridine)(flavonolato)copper(II) Perchlorate,
 [Cu(bpy)(fla)]ClO~4~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1547
_journal_page_last               1549
_journal_paper_doi               10.1107/S0108270197005568
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu(C15 H9 O3) (C10 H8 N2)] Cl O4'
_chemical_formula_moiety         'C25 H17 Cl Cu N2 O7'
_chemical_formula_structural     '[Cu(fla)(bpy)]ClO4'
_chemical_formula_sum            'C25 H17 Cl Cu N2 O7'
_chemical_formula_weight         556.40
_chemical_melting_point          579.15
_chemical_name_systematic
;
(2,2'-bipyridine)flavonolatocopper(II) perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 83.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.305(3)
_cell_length_b                   22.511(7)
_cell_length_c                   9.641(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      5.0
_cell_volume                     2221.0(12)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      190
_diffrn_measurement_device       'Siemens (Nicolet Syntex)'
_diffrn_measurement_method       '\w scan'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3481
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Nicolet--Siemens, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.764
_refine_diff_density_min         -0.857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.852
_refine_ls_goodness_of_fit_obs   1.911
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.852
_refine_ls_restrained_S_obs      1.911
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_obs          .0534
_refine_ls_shift/esd_max         -0.058
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0738P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1666
_refine_ls_wR_factor_obs         .1624
_reflns_number_observed          2960
_reflns_number_total             3282
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1079.cif
_cod_data_source_block           sper
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '306\%C' was changed to '579.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '306\%C' was changed to '579.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0738P)^2^] 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^)+(0.0738P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006728