First synthesis and characterization of zinc(II) complexes containing N-glycosides derived from ethylenediamine and D-glucosamine
Yano, Shigenobu; Inoue, Sahoko; Yasuda, Yukiko; Tanase, Tomoaki; Mikata, Yuji; Kakuchi, Toyoji; Tsubomura, Taro; Yamasaki, Mikio; Kinoshita, Isamu; Doe, Matsumi; Journal of the Chemical Society, Dalton Transactions  (1999) 1851–; doi:10.1039/a901475f

data_7027337
_publ_section_title
;
 First synthesis and characterization of zinc(II) complexes containing
 N-glycosides derived from ethylenediamine and D-glucosamine
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1851
_journal_paper_doi               10.1039/a901475f
_journal_year                    1999
_chemical_compound_source
;
[Zn(D-GlcN-en)2]X2
;
_chemical_formula_moiety         'C16 H32 Cl2 N6 O8, C0.5 H7.5 O3.25'
_chemical_formula_sum            'C16.5 H39.5 Cl2 N6 O11.25 Zn'
_chemical_formula_weight         638.31
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Tue Feb 23 20:40:06 1999'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             '99-02-23 text and data added by Yuji Mikata'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.300(7)
_cell_length_b                   23.398(5)
_cell_length_c                   15.791(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      34.6
_cell_volume                     6022(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01629
_diffrn_orient_matrix_UB_12      -0.04073
_diffrn_orient_matrix_UB_13      -0.00923
_diffrn_orient_matrix_UB_21      -0.04618
_diffrn_orient_matrix_UB_22      0.01280
_diffrn_orient_matrix_UB_23      -0.03713
_diffrn_orient_matrix_UB_31      0.03696
_diffrn_orient_matrix_UB_32      -0.00196
_diffrn_orient_matrix_UB_33      -0.05046
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5016
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.25
_diffrn_standards_decay_%        4.06
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2676.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.0018(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.252
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     663
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0150
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                3706
_reflns_number_total             5016
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            901475fsup1.cif
_cod_data_source_block           Zn(D-GlcN-en)2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6022(2)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C16.50 H39.50 Cl2 N6 O11.25 Zn '
_cod_database_code               7027337