Heterometallic Metal-Organic Frameworks That Catalyze Two Different Reactions Sequentially.
Saha, Debraj; Hazra, Dipak K.; Maity, Tanmoy; Koner, Subratanath; Inorganic chemistry 55 (2016) 5729–5731; doi:10.1021/acs.inorgchem.6b00292

data_4347530
_publ_section_title
;
 Heterometallic Metal-Organic Frameworks That Catalyze Two Different
 Reactions Sequentially.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5729
_journal_page_last               5731
_journal_paper_doi               10.1021/acs.inorgchem.6b00292
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C14 H12 Cu N2 O11 Sr'
_chemical_formula_weight         535.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.480(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6550(10)
_cell_length_b                   10.935(3)
_cell_length_c                   20.811(5)
_cell_measurement_reflns_used    6630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.5
_cell_volume                     1734.1(7)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15356
_diffrn_reflns_theta_full        22.60
_diffrn_reflns_theta_max         22.60
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+50.7546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                1986
_reflns_number_total             2267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00292_si_002.cif
_cod_data_source_block           try2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4347530