Rolling Up the Sheet: Constructing Metal-Organic Lamellae and Nanotubes from a [{Mn3(propanediolato)2}(dicyanamide)2]n Honeycomb Skeleton
Gang Wu; Jiaquan Bai; Yuan Jiang; Guanghua Li; Jian Huang; Yi Li; Christopher E. Anson; Annie K. Powell; Shilun Qiu; Journal of the American Chemical Society 135 (2013) 18276–18279; doi:10.1021/ja409569q

data_4121289
_publ_section_title
;
 Rolling Up the Sheet: Constructing Metal-Organic Lamellae and Nanotubes
 from a [{Mn3(propanediolato)2}(dicyanamide)2]n Honeycomb Skeleton
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18276
_journal_page_last               18279
_journal_paper_doi               10.1021/ja409569q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C28 H42 Br2 Mn3 N8 O12 S2, C3 H10 N'
_chemical_formula_sum            'C31 H52 Br2 Mn3 N9 O12 S2'
_chemical_formula_weight         1131.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.445(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1986(19)
_cell_length_b                   11.5860(12)
_cell_length_c                   24.841(3)
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.31
_cell_volume                     5072.1(10)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26659
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.074
_diffrn_reflns_theta_min         1.693
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.451
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9941
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+1.5650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5978
_reflns_number_total             9941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja409569q_si_002.cif
_cod_data_source_block           sheet_tube_1
_cod_original_cell_volume        5072.1(9)
_cod_database_code               4121289
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.640
_shelxl_version_number           2013-4
_shelx_res_checksum              2747