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_7211182
_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            'C131 H107 Mn6 N6 O43'
_chemical_formula_weight         2782.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.244(2)
_cell_angle_beta                 80.178(2)
_cell_angle_gamma                82.093(2)
_cell_formula_units_Z            2
_cell_length_a                   15.3269(12)
_cell_length_b                   25.4411(18)
_cell_length_c                   31.096(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.22
_cell_volume                     11390.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.2545
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63483
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2858
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.926
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1614
_refine_ls_number_reflns         44289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                12274
_reflns_number_total             44289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41406j.txt
_cod_data_source_block           4
_cod_original_cell_volume        11389.9(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211182