(Λ)-[(<i>R</i>,<i>R</i>)-2,6-Bis(2-phenyl-4,5-dihydrooxazol-4-ylmethoxymethyl)pyridine]zinc(II) bis(trifluoromethanesulfonate) dichloromethane solvate
Seitz, Michael; Zabel, Manfred; Reiser, Oliver; Acta Crystallographica Section E 62 (2006) m1517–m1518; doi:10.1107/S1600536806021210

data_2209656
_publ_section_title
;(\L)-[(<i>R</i>,<i>R</i>)-2,6-Bis(2-phenyl-4,5-dihydrooxazol-4-ylmethoxymethyl)pyridine]zinc(II)
 bis(trifluoromethanesulfonate) dichloromethane solvate
;
_journal_coeditor_code           SJ2075
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1517
_journal_page_last               m1518
_journal_paper_doi               10.1107/S1600536806021210
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn (C27 H27 N3 O4)] (C F3 O3 S)2 , C H2 Cl2'
_chemical_formula_moiety         'C27 H27 N3 O4 Zn , 2C F3 O3 S , C H2 Cl2'
_chemical_formula_sum            'C30 H29 Cl2 F6 N3 O10 S2 Zn'
_chemical_formula_weight         905.99
_chemical_name_systematic
;
(\L)-[(R,R)-2,6-Bis-(2-phenyl-4,5-dihydro-oxazol-4-ylmethoxymethyl)-
pyridine]zinc(II) trifluoromethanesulfonate dichloromethane solvate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7347(6)
_cell_length_b                   15.2145(10)
_cell_length_c                   26.9055(19)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.45
_cell_volume                     3575.6(4)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics
'MERCURY (version 1.4; Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       rotation
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30057
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '[FACEIT in X-RED (Stoe & Cie, 1996)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.348
_refine_ls_abs_structure_details 'Flack (1983), with 3002 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+1.1443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6405
_reflns_number_total             6882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2075.cif
_cod_data_source_block           I
_cod_database_code               2209656
_cod_database_fobs_code          2209656