Platinum(ii) and palladium(ii) complexes with methyl 3,4-diamino-2,3,4,6-tetradeoxy-?-l-lyxo-hexopyranoside
Samochocka, K.; Fokt, I.; Anulewicz-Ostrowska, R.; Przewloka, T.; Mazurek, A. P.; Fuks, L.; Lewandowski, W.; Kozerski, L.; Bocian, W.; Bednarek, E.; Lewandowska, H.; Sitkowski, J.; Priebe, W.; Dalton Transactions  (2003) 2177–; doi:10.1039/b212681h

data_7012646
_publ_section_title
;
 Platinum(ii) and palladium(ii) complexes with methyl
 3,4-diamino-2,3,4,6-tetradeoxy-?-l-lyxo-hexopyranoside
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2177
_journal_paper_doi               10.1039/b212681h
_journal_year                    2003
_chemical_formula_moiety
;
cis-Pd (II) complex with methyl-3,4-diamino-2,3,4,6-tetradeoxy-
alpha-L-lyxo-heksopyranoside with ethanol (2:1)
;
_chemical_formula_sum            'C16 H38 Cl4 N4 O5 Pd2'
_chemical_formula_weight         721.10
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.714(2)
_cell_length_b                   7.718(2)
_cell_length_c                   43.528(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2591.5(11)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    SHELXP-93
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1024
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega 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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            14285
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count '50 frame'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.241
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.89(15)
_refine_ls_extinction_coef       0.0117(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          4.744
_refine_ls_shift/su_mean         0.235
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+19.5427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                4412
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212681h.txt
_cod_data_source_block           cis-Pd_(II)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NUMERICAL' changed to
'numerical' 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      P2(1)2(1)2(1)
_cod_database_code               7012646