Construction of porous Mn(ii)-based metal‒organic frameworks by flexible hexacarboxylic acid and rigid coligands
Yi, Fei-Yan; Dang, Song; Yang, Weiting; Sun, Zhong-Ming; CrystEngComm 15 (2013) 8320–; doi:10.1039/c3ce41406j

data_7211180
_publ_section_title
;
 Construction of porous Mn(ii)-based metal--organic frameworks by flexible
 hexacarboxylic acid and rigid coligands
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8320
_journal_paper_doi               10.1039/c3ce41406j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C64 H50 Mn3 N4 O19'
_chemical_formula_weight         1343.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.960(7)
_cell_length_b                   20.191(5)
_cell_length_c                   16.386(4)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      1.24
_cell_volume                     9307(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24906
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
the contribution of 3 DMF moleculs were removed by the SQUEEZE process.
;
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0977
_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^)+(0.1863P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2750
_refine_ls_wR_factor_ref         0.3136
_reflns_number_gt                4599
_reflns_number_total             9037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41406j.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211180