Hybrid nanosheets of an inorganic-organic framework material: facile synthesis, structure, and elastic properties.
Tan, Jin-Chong; Saines, Paul J.; Bithell, Erica G.; Cheetham, Anthony K.; ACS nano 6 (2012) 615–621; doi:10.1021/nn204054k

data_4504476
_publ_section_title
;
 Hybrid nanosheets of an inorganic-organic framework material: facile
 synthesis, structure, and elastic properties.
;
_journal_issue                   1
_journal_name_full               'ACS nano'
_journal_page_first              615
_journal_page_last               621
_journal_paper_doi               10.1021/nn204054k
_journal_volume                  6
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H10 Mn1 O5'
_chemical_formula_sum            'C6 H10 Mn O5'
_chemical_formula_weight         217.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-24T09:24:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5539(5)
_cell_length_b                   7.5514(3)
_cell_length_c                   19.2074(12)
_cell_measurement_reflns_used    2373
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.154
_cell_measurement_theta_min      3.1744
_cell_measurement_wavelength     0.71073
_cell_volume                     1675.81(14)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction, 2010'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction, 2010'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction, 2010'
_computing_molecular_graphics    'Diamond (Brandenburg 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7565
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.6787
_exptl_crystal_size_mid          0.1203
_exptl_crystal_size_min          0.0772
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.13
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                1603
_reflns_number_total             2003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nn204054k_si_002.cif
_cod_data_source_block           20110207_mnmethylsucc1
_cod_original_cell_volume        1675.81(15)
_cod_original_formula_sum        'C6 H10 Mn1 O5'
_cod_database_code               4504476