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_4110191
_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            'C14 H18 Mn3 O12'
_chemical_formula_weight         543.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
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_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.12810(10)
_cell_length_b                   15.12810(10)
_cell_length_c                   7.71600(10)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.34
_cell_measurement_theta_min      2.69
_cell_volume                     1529.30(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10893
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             819
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                2165
_reflns_number_total             3001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076532ysi20070829_024944.cif
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