Anionic and neutral 2D indium metal-organic frameworks as catalysts for the Ugi one-pot multicomponent reaction.
Reinares-Fisac, Daniel; Aguirre-Díaz, Lina M; Iglesias, Marta; Gutiérrez-Puebla, Enrique; Gándara, Felipe; Monge, M Ángeles; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2988–2995; doi:10.1039/c8dt04977g

data_7048887
_publ_section_title
;
 Anionic and neutral 2D indium metal-organic frameworks as catalysts for
 the Ugi one-pot multicomponent reaction.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2988
_journal_page_last               2995
_journal_paper_doi               10.1039/c8dt04977g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'2(C27 H15 Cl In O6), C2 H7 N, C3 H7 N O, C2 H8 N'
_chemical_formula_sum            'C61 H52 Cl2 In2 N3 O13'
_chemical_formula_weight         1335.62
_chemical_name_common            InPF-51
_chemical_name_systematic        InPF-51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-17 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.109(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3589(6)
_cell_length_b                   13.0410(6)
_cell_length_c                   25.9082(9)
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.812
_cell_measurement_theta_min      4.809
_cell_volume                     5863.9(4)
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55360
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.298
_diffrn_reflns_theta_max         66.298
_diffrn_reflns_theta_min         3.037
_exptl_absorpt_coefficient_mu    7.587
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0842 after correction. The Ratio of minimum to maximum transmission is 0.6569. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       prism
_exptl_crystal_F_000             2686
_exptl_crystal_preparation       'Solvothermal synthesis'
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+44.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8434
_reflns_number_total             10104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04977g2.cif
_cod_data_source_block           inpf-51
_cod_depositor_comments
'Adding full bibliography for 7048886--7048887.cif.'
_cod_database_code               7048887
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C022(0.66667) H02A(0.66667) H02B(0.66667) H02C(0.66667)
 C024(0.66667) H02D(0.66667) H02E(0.66667) H02F(0.66667) C025(0.66667)
 H02G(0.66667) H02H(0.66667) H02I(0.66667)
3.a Ternary CH refined with riding coordinates:
 N00X(H00X)
3.b Secondary CH2 refined with riding coordinates:
 N023(H02P,H02Q)
3.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00L(H00L), C00S(H00S), C00U(H00U), C00Z(H00Z), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016), C018(H018), C01A(H01A),
 C01B(H01B), C01D(H01D), C01F(H01F), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C028(H028)
3.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C024(H02D,H02E,H02F), C025(H02G,H02H,H02I), C026(H02J,
 H02K,H02L), C027(H02R,H02S,H02T), C029(H02U,H02V,H02W), C02A(H02M,H02N,H02O)
;
_olex2_submission_special_instructions 'No special instructions were received'