A magnesium-based multifunctional metal-organic framework: synthesis, thermally induced structural variation, selective gas adsorption, photoluminescence and heterogeneous catalytic study.
Saha, Debraj; Maity, Tanmoy; Das, Soma; Koner, Subratanath; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13912–13922; doi:10.1039/c3dt51509e

data_7021905
_publ_section_title
;
 A magnesium-based multifunctional metal-organic framework: synthesis,
 thermally induced structural variation, selective gas adsorption,
 photoluminescence and heterogeneous catalytic study.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13912
_journal_page_last               13922
_journal_paper_doi               10.1039/c3dt51509e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C10 H14 Mg2 N4 O13'
_chemical_formula_weight         446.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_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                 94.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5972(3)
_cell_length_b                   10.0305(3)
_cell_length_c                   13.8663(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     1746.73(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7243
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.7047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                1886
_reflns_number_total             2025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51509e.txt
_cod_data_source_block           try
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021905