Template induced structural isomerism and enhancement of porosity in manganese(II) based metal-organic frameworks (Mn-MOFs)
Tamas Panda; Pradip Pachfule; Rahul Banerjee; Chem.Commun. 47 (2011) 7674–; doi:10.1039/c1cc12278a

data_7106601
_publ_section_title
;
 Template induced structural isomerism and enhancement of porosity in
 manganese(II) based metal-organic frameworks (Mn-MOFs)
;
_journal_name_full               Chem.Commun.
_journal_page_first              7674
_journal_paper_doi               10.1039/c1cc12278a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C10 H5 Mn N3 O4'
_chemical_formula_sum            'C10 H5 Mn N3 O4'
_chemical_formula_weight         286.11
_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                 110.125(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.214(11)
_cell_length_b                   12.585(13)
_cell_length_c                   14.447(15)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.93
_cell_volume                     1914(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20465
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+2.3582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                3554
_reflns_number_total             4436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12278a.txt
_cod_data_source_block           Mn-5TIA-3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106601