A robust indium-porphyrin framework for CO2 capture and chemical transformation.
Xu, Lei; Zhai, Meng-Ke; Lu, Xin-Chao; Du, Hong-Bin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18730–18736; doi:10.1039/c6dt03651a

data_7041073
_publ_section_title
;
 A robust indium-porphyrin framework for CO2 capture and chemical
 transformation.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18730
_journal_page_last               18736
_journal_paper_doi               10.1039/c6dt03651a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C78 H47 In2 N8 O15, 4.5(O), 1(C2 H8 N)'
_chemical_formula_sum            'C80 H55 In2 N9 O19.5'
_chemical_formula_weight         1683.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.509(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.038(3)
_cell_length_b                   12.5112(17)
_cell_length_c                   53.184(7)
_cell_measurement_reflns_used    9148
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.617
_cell_measurement_theta_min      2.534
_cell_volume                     13955(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            90761
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.016
_exptl_absorpt_coefficient_mu    0.373
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    0.802
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.167
_refine_diff_density_min         -3.768
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         26224
_refine_ls_number_restraints     1066
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+192.4973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3521
_refine_ls_wR_factor_ref         0.3665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19872
_reflns_number_total             26224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03651a2.cif
_cod_data_source_block           NUPF-3
_cod_depositor_comments          'Adding full bibliography for 7041073.cif.'
_cod_original_formula_sum        'C80 H55 In2 N9 O19.50'
_cod_database_code               7041073
_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, All O(H,H) groups
2. Restrained distances
 N10-C80
 1.4 with sigma of 0.02
 N10-C81
 1.4 with sigma of 0.02
 N9-C78
 1.4 with sigma of 0.02
 N9-C79
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O22) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O19) \\sim Ueq,
Uanis(O23) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O16(0.5) O17(0.5) O18(0.5) O19(0.5) O20(0.5) O21(0.5) O22(0.5)
 O23(0.5) N11(0.33333) H11A(0.33333) H11B(0.33333) C83(0.33333) H83A(0.33333)
 H83B(0.33333) H83C(0.33333) C82(0.33333) H82A(0.33333) H82B(0.33333)
 H82C(0.33333) C80(0.33333) H80A(0.33333) H80B(0.33333) H80C(0.33333)
 C81(0.33333) H81A(0.33333) H81B(0.33333) H81C(0.33333) N10(0.33333)
 H10A(0.33333) H10B(0.33333) C78(0.33333) H78A(0.33333) H78B(0.33333)
 H78C(0.33333) N9(0.33333) H9A(0.33333) H9B(0.33333) C79(0.33333) H79A(0.33333)
 H79B(0.33333) H79C(0.33333) O25(0.5)
6.a Riding coordinates:
 O3(H3A,H3B), N8(H8), N7(H7), N1(H1), N6(H6), C83(H83A,H83B,H83C), C82(H82A,
 H82B,H82C), C79(H79A,H79B,H79C)
6.b Secondary CH2 refined with riding coordinates:
 N11(H11A,H11B), N10(H10A,H10B), N9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C16(H16), C3(H3), C20(H20), C76(H76), C21(H21), C49(H49), C58(H58),
 C6(H6A), C11(H11), C10(H10), C7(H7A), C77(H77), C69(H69), C26(H26), C31(H31),
 C4(H4), C25(H25), C55(H55), C68(H68), C54(H54), C30(H30), C59(H59), C72(H72),
 C50(H50), C60(H60), C41(H41), C61(H61), C63(H63), C33(H33), C73(H73), C15(H15),
  C64(H64), C46(H46), C75(H75), C44(H44), C40(H40), C74(H74), C35(H35),
 C47(H47), C45(H45)
6.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C78(H78A,H78B,H78C)
;
_shelx_res_checksum              71746
_shelx_fab_checksum              25516
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'