Temperature identification on two 3D Mn(ii) metal‒organic frameworks: syntheses, adsorption and magnetism
Liu, Jian-Qiang; Wu, Jian; Wang, Jun; Lu, Lu; Daiguebonne, Carole; Calvez, Guillaume; Guillou, Olivier; Sakiyama, Hiroshi; Weng, Ng Seik; Zeller, Matthias; RSC Advances 4 (2014) 20605–; doi:10.1039/c4ra02609h

data_7235654
_publ_section_title
;
 Temperature identification on two 3D Mn(ii) metal--organic frameworks:
 syntheses, adsorption and magnetism
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              20605
_journal_paper_doi               10.1039/c4ra02609h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'H4 N, Mn (C H O2)3'
_chemical_formula_sum            'C3 H7 Mn N O6'
_chemical_formula_weight         208.04
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3309(7)
_cell_length_b                   12.331
_cell_length_c                   12.331
_cell_measurement_temperature    293(2)
_cell_volume                     1874.96(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1659
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.8729
_exptl_absorpt_correction_T_min  0.7215
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         412
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+5.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                394
_reflns_number_total             412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02609h2.cif
_cod_data_source_block           mn
_cod_original_cell_volume        1874.93(11)
_cod_database_code               7235654