Rare Examples of Transition-Metal−Main-Group Metal Heterometallic Metal−Organic Frameworks from Gallium and Indium Dipyrrinato Complexes and Silver Salts: Synthesis and Framework Variability
Stork, Jay R.; Thoi, Van S.; Cohen, Seth M.; Inorganic Chemistry 46 (2007) 11213–11223; doi:10.1021/ic7016159

data_4333481
_publ_section_title
;
 Rare Examples of Transition-Metal&#x2212;Main-Group Metal Heterometallic
 Metal&#x2212;Organic Frameworks from Gallium and Indium Dipyrrinato
 Complexes and Silver Salts:&#x00A0; Synthesis and Framework Variability
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11213
_journal_page_last               11223
_journal_paper_doi               10.1021/ic7016159
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C42 H30 Ag Ga N9, C F3 O3 S'
_chemical_formula_sum            'C43 H30 Ag F3 Ga N9 O3 S'
_chemical_formula_weight         987.41
_chemical_name_common            MOF-Ga/AgOTf-1b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 114.739(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.55(2)
_cell_length_b                   13.082(9)
_cell_length_c                   33.62(2)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.40
_cell_volume                     12203(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            71286
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.92388
_exptl_absorpt_correction_T_min  0.72103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.483
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         13380
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                7808
_reflns_number_total             13380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic7016159sup1.cif
_cod_data_source_block           jrs133-sqz
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333481