Synthesis and structural characterization of bis[(4S,5R)-4-methoxycarbonyl- 5-methyl-1,3-oxazolidine]copper(II) dichloride and bis[(4S,5R)-4- methoxycarbonyl-5-methyl-2-oxazoline]-[(4S,5R)-4-methoxycarbonyl-5-methyl-1,3- oxazolidine]ruthenium(III) trichloride
Takashi Tsuno; Daiki Kato; Henri Brunner; Hayato Ike; Inorganica Chimica Acta 392 (2012) 331–334; doi:10.1016/j.ica.2012.03.003

data_1512626
_publ_contact_author_address
;
Department of Applied Molecular Chemistry
College of Industrial Technology
Nihon University
Narashino, Chiba 275-8575, Japan
;
_publ_contact_author_email       tsuno.takashi@nihon-u.ac.jp
_publ_contact_author_fax         +81-(0)47-474-2579
_publ_contact_author_name        'Takashi Tsuno'
_publ_contact_author_phone       +81-(0)47-474-2569
_publ_section_title
;
 Synthesis and structural characterization of
 bis[(4S,5R)-4-methoxycarbonyl- 5-methyl-1,3-oxazolidine]copper(II)
 dichloride and bis[(4S,5R)-4-
 methoxycarbonyl-5-methyl-2-oxazoline]-[(4S,5R)-4-methoxycarbonyl-5-methyl-1,3-
 oxazolidine]ruthenium(III) trichloride
;
_publ_section_title_footnote     ' ?'
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              331
_journal_page_last               334
_journal_paper_doi               10.1016/j.ica.2012.03.003
_journal_volume                  392
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H22 Cl2 Cu N2 O6'
_chemical_formula_sum            'C12 H22 Cl2 Cu N2 O6'
_chemical_formula_weight         424.76
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-10-06
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4261(19)
_cell_length_b                   10.766(4)
_cell_length_c                   19.767(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.07
_cell_measurement_wavelength     0.71073
_cell_volume                     1793.2(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13939
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            bule
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.9775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2856
_reflns_number_total             3151
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2012-392-331-334-1.cif
_cod_data_source_block           imicucl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (9 times).

'_geom_bond_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (12 times).

'_geom_angle_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(29 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               1512626