Mechanical Tunability via Hydrogen Bonding in Metal-Organic Frameworks with the Perovskite Architecture.
Li, Wei; Thirumurugan, A.; Barton, Phillip T.; Lin, Zheshuai; Henke, Sebastian; Yeung, Hamish H.-M.; Wharmby, Michael T.; Bithell, Erica G.; Howard, Christopher J.; Cheetham, Anthony K.; Journal of the American Chemical Society 136 (2014) 7801–; doi:10.1021/ja500618z

data_4121880
_publ_section_title
;
 Mechanical Tunability via Hydrogen Bonding in Metal-Organic Frameworks
 with the Perovskite Architecture.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7801
_journal_paper_doi               10.1021/ja500618z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C3 H3 Mn O6, C3 H8 N'
_chemical_formula_sum            'C6 H11 Mn N O6'
_chemical_formula_weight         248.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6985(3)
_cell_length_b                   12.3141(4)
_cell_length_c                   8.8804(3)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    313.00(14)
_cell_measurement_theta_max      28.8090
_cell_measurement_theta_min      4.6140
_cell_volume                     951.22(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      313.00(14)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0775615000
_diffrn_orient_matrix_UB_12      -0.0171384000
_diffrn_orient_matrix_UB_13      0.0065593000
_diffrn_orient_matrix_UB_21      0.0221281000
_diffrn_orient_matrix_UB_22      0.0537873000
_diffrn_orient_matrix_UB_23      0.0184583000
_diffrn_orient_matrix_UB_31      -0.0118182000
_diffrn_orient_matrix_UB_32      -0.0114328000
_diffrn_orient_matrix_UB_33      0.0774631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.081
_diffrn_reflns_theta_min         3.278
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1134
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0499P)^2^+0.0938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                771
_reflns_number_total             1134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja500618z_si_010.cif
_cod_data_source_block           aze-mn-vt2_2_313_00
_cod_depositor_comments
'Adding full bibliography for 4121867--4121880.cif.'
_cod_database_code               4121880
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C6 H11 N O6 Mn'
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.722
_reflns_odcompleteness_completeness 85.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.02
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N-H
 0.88 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5)
5.a Riding coordinates:
 C1(H1), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;