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_4110195
_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

;
_publ_contact_author_email       xbu@csulb.edu
_publ_contact_author_name        'Xianhui Bu'
_publ_contact_author_phone
;
;
_publ_section_title
;
 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            'C20 H28 Mn2 O8'
_chemical_formula_weight         506.30
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 103.462(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   12.566(2)
_cell_length_c                   12.782(2)
_cell_measurement_reflns_used    2225
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      3.05
_cell_volume                     1072.8(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0967
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             524
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.549
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3411
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_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0497
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2820
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076532ysi20070829_025039.cif
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