Helical, Nonracemic Inorganic-Organic Hybrid Polymers of Cadmium Halides with Pentadentate Bis(oxazoline) Ligands
Michael Seitz; Anja Kaiser; Sabine Stempfhuber; Manfred Zabel; Oliver Reiser; Journal of the American Chemical Society 126 (2004) 11426–11427; doi:10.1021/ja0469784

data_4112945
_publ_section_title
;
 Helical, Nonracemic Inorganic-Organic Hybrid Polymers of Cadmium Halides
 with Pentadentate Bis(oxazoline) Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11426
_journal_page_last               11427
_journal_paper_doi               10.1021/ja0469784
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C27 H27 Cd2 Cl4 N3 O4'
_chemical_formula_sum            'C27 H27 Cd2 Cl4 N3 O4'
_chemical_formula_weight         824.14
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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             'Apr 06 16:08:58 2004'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 95.297(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6650(9)
_cell_length_b                   12.2190(8)
_cell_length_c                   29.130(3)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      1.81
_cell_volume                     3071.0(5)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31456
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical from crystal shape (Faceit, X-RED. STOE, 1996)'
_exptl_crystal_colour            'translucent, colourless'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                7944
_reflns_number_total             11538
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            ja0469784si20040608_065627.cif
_cod_data_source_block           d085
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4112945