Bis-(μ-saccharide-C-2-oxo) dinuclear Cu(II) complexes of 4,6-O-butylidene/ethylidene-N-(α-hydroxynaphthylidene/o-hydroxybenzylidene/5-bromo-o-hydroxybenzylidene)-β-D-glucopyranosylamine: structural aspects and data correlations
Gudneppanavar Rajsekhar; Ajay K. Sah; Chebrolu P. Rao; Philippe Guionneau; Muktha Bharathy; T. N. GuruRow; Dalton Trans.  (2003) 3126–3135; doi:10.1039/b303729k

data_7013044
_publ_section_title
;
 Bis-(\m-saccharide-C-2-oxo) dinuclear Cu(II) complexes of
 4,6-O-butylidene/ethylidene-N-(\a-hydroxynaphthylidene/o-hydroxybenzylidene/5-bromo-o-hydroxybenzylidene)-\b-D-glucopyranosylamine:
 structural aspects and data correlations
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3126
_journal_page_last               3135
_journal_paper_doi               10.1039/b303729k
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H44 Cu2 N4 O12'
_chemical_formula_sum            'C52 H44 Cu2 N4 O12'
_chemical_formula_weight         1044.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'May 25 07:56:53 2003'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 100.318(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.143(9)
_cell_length_b                   17.542(2)
_cell_length_c                   13.495(6)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      1.53
_cell_volume                     2595(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.176
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       -14
_diffrn_reflns_limit_l_min       14
_diffrn_reflns_number            7885
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        22
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.048(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.176
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1534P)^2^+0.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.156
_refine_ls_wR_factor_ref         0.2
_reflns_number_gt                5570
_reflns_number_total             7885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b303729k.txt
_cod_data_source_block           gr3_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7013044