<i>trans</i>-Bis(3-hydroxy-2-phenyl-4<i>H</i>-1-benzopyran-4-onato)bis(pyridine)copper(II)
Okabe, Nobuo; Yamamoto, Emi; Yasunori, Muranishi; Acta Crystallographica Section E 59 (2003) m715–m716; doi:10.1107/S1600536803017392

data_2202483
_publ_section_title
<i>trans</i>-Bis(3-hydroxy-2-phenyl-4<i>H</i>-1-benzopyran-4-onato)bis(pyridine)copper(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m715
_journal_page_last               m716
_journal_paper_doi               10.1107/S1600536803017392
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C15 H9 O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C40 H28 Cu N2 O6'
_chemical_formula_sum            'C40 H28 Cu N2 O6'
_chemical_formula_weight         696.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.700(10)
_cell_angle_beta                 97.18(2)
_cell_angle_gamma                107.000(10)
_cell_formula_units_Z            1
_cell_length_a                   8.539(2)
_cell_length_b                   10.029(2)
_cell_length_c                   11.098(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.9
_cell_volume                     791.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation  and Rigaku, 2000)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation and Rigaku, 2000)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Scheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3834
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             359.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3632
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2303
_reflns_number_total             3632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6250.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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               2202483