Manganese and Magnesium Homochiral Materials: Decoration of Honeycomb Channels with Homochiral Chains
Jian Zhang; Shumei Chen; Henry Valle; Matthew Wong; Cristina Austria; Maria Cruz; Xianhui Bu; Journal of the American Chemical Society 129 (2007) 14168–14169; doi:10.1021/ja076532y

data_4110194
_publ_contact_author_address
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Department of Chemistry and Biochemistry
California State University, Long Beach
1250 Bellflower Boulevard, Long Beach, CA 90840

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_publ_contact_author_email       xbu@csulb.edu
_publ_contact_author_name        'Xianhui Bu'
_publ_contact_author_phone
;
;
_publ_section_title
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 Manganese and Magnesium Homochiral Materials: Decoration of Honeycomb
 Channels with Homochiral Chains
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14168
_journal_page_last               14169
_journal_paper_doi               10.1021/ja076532y
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C28 H44 Mn3 N2 O14'
_chemical_formula_weight         797.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.746(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8724(3)
_cell_length_b                   13.7075(5)
_cell_length_c                   14.4409(6)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.75
_cell_volume                     1740.25(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9959
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             826
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+7.8992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                4794
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076532ysi20070829_025026.cif
_cod_data_source_block           4
_cod_database_code               4110194