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_4347528
_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 H18 Cu Mg N2 O14'
_chemical_formula_weight         526.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                73.5260(10)
_cell_angle_beta                 88.6650(10)
_cell_angle_gamma                63.8780(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3530(2)
_cell_length_b                   7.3876(2)
_cell_length_c                   10.1154(3)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     469.80(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CAMERON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6852
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.2917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                1616
_reflns_number_total             1651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00292_si_002.cif
_cod_data_source_block           sk_85_27-4-12-b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4347528