Metal‒organic frameworks constructed from flexible ditopic ligands: conformational diversity of an aliphatic ligand
Kim, Tae Kyung; Lee, Kyung Joo; Choi, Min; Park, Noejung; Moon, Dohyun; Moon, Hoi Ri; New Journal of Chemistry 37 (2013) 4130–; doi:10.1039/c3nj00812f

data_7054071
_publ_section_title
;
 Metal--organic frameworks constructed from flexible ditopic ligands:
 conformational diversity of an aliphatic ligand
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4130
_journal_paper_doi               10.1039/c3nj00812f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C16 H25 Mn2 N O9'
_chemical_formula_sum            'C16 H25 Mn2 N O9'
_chemical_formula_weight         485.25
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9470(18)
_cell_length_b                   20.874(4)
_cell_length_c                   10.471(2)
_cell_measurement_reflns_used    31762
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      0.43
_cell_volume                     1925.7(7)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'enCifer 1.4, WinGX'
_computing_structure_refinement  'SHELXL-2013-XL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013-XS (Sheldrick, 2013)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75001
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15811
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         29.547
_diffrn_reflns_theta_min         3.097
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0427P)^2^+5.6943P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4296
_reflns_number_total             4378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3nj00812f.txt
_cod_data_source_block           MnC4DC
_cod_database_code               7054071