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_4121292
_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
;
 '(C6 H16 N), (C27.25 H40.5 Br2 Mn3 N8 O12 S2), 0.75(C H4 O),
 0.25(H2 O)'
;
_chemical_formula_sum            'C34 H60 Br2 Mn3 N9 O13 S2'
_chemical_formula_weight         1191.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.1886(3)
_cell_length_b                   28.1886(3)
_cell_length_c                   26.1977(6)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.28
_cell_volume                     20816.6(6)
_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    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.250
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.714
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             9728
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         14942
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7579
_reflns_number_total             14942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja409569q_si_005.cif
_cod_data_source_block           wg-tubes
_cod_original_cell_volume        20816.6(7)
_cod_database_code               4121292
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.701
_shelxl_version_number           2013-4
_shelx_res_checksum              45855