Tetrameric Copper(II) Complex of 6-Hydroxy-3-methyl-1-phenyl-4-azahexa-3-en-1-one
Fun, H.-K.; Yip, B.-C.; Song, B.-L.; Xiong, R.-G.; You, X.-Z.; Acta Crystallographica Section C 51 (1995) 1980–1982; doi:10.1107/S0108270195005634

data_2004036
_publ_section_title
;
 Tetrameric Copper(II) Complex of
 6-Hydroxy-3-methyl-1-phenyl-4-azahexa-3-en-1-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1980
_journal_page_last               1982
_journal_paper_doi               10.1107/S0108270195005634
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C48 H52 Cu4 N4 O8'
_chemical_formula_weight         1067.10
_chemical_name_systematic
;
Tetrameric copper(II) complex of 6-hydroxy-1-phenyl-3-methyl-4-azahexa-3-
en-1-one
;
_space_group_IT_number           146
_symmetry_cell_setting           'Rhombohedral (hexagonal axes)'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   30.195(4)
_cell_length_b                   30.195(4)
_cell_length_c                   14.871(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     11742(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       '\q/2\q 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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4758
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   'Empirical, \y scan (Sheldrick, 1990)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       needle
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0945P)^2^ + 0.0000P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1342
_refine_ls_wR_factor_obs         0.1294
_reflns_number_observed          3329
_reflns_number_total             3979
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1182.cif
_cod_data_source_block           cbe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11742.1(3)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2004036