Solvents influence on sizes of channels in three fry topological Mn(ii)-MOFs based on metal‒carboxylate chains: syntheses, structures and magnetic properties
Zhou, Xiang; Liu, Ping; Huang, Wen-Huan; Kang, Meng; Wang, Yao-Yu; Shi, Qi-Zhen; CrystEngComm 15 (2013) 8125–; doi:10.1039/c3ce41120f

data_7210599
_publ_section_title
;
 Solvents influence on sizes of channels in three fry topological
 Mn(ii)-MOFs based on metal--carboxylate chains: syntheses, structures and
 magnetic properties
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8125
_journal_paper_doi               10.1039/c3ce41120f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C28 H24 Mn2 N2 O10'
_chemical_formula_weight         658.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.324(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.463(2)
_cell_length_b                   7.4574(13)
_cell_length_c                   29.451(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2720.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16387
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0449
_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^)+(0.1000P)^2^+0.5157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                4490
_reflns_number_total             6575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41120f.txt
_cod_data_source_block           3
_cod_original_cell_volume        2720.6(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7210599