New Metal-Organic Frameworks for Chemical Fixation of CO2.
Nguyen, Phuong T. K.; Nguyen, Huong T. D.; Nguyen, Hung N.; Trickett, Christopher A.; Ton, Quang T.; Gutiérrez-Puebla, Enrique; Monge, M. Angeles; Cordova, Kyle E.; Gándara, Felipe; ACS applied materials & interfaces 10 (2018) 733–744; doi:10.1021/acsami.7b16163

data_4514347
_publ_section_title
;
 New Metal-Organic Frameworks for Chemical Fixation of CO2.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              733
_journal_page_last               744
_journal_paper_doi               10.1021/acsami.7b16163
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C53 H36 In2 N O16, C2 H8 N, C3 N O'
_chemical_formula_sum            'C58 H44 In2 N3 O17'
_chemical_formula_weight         1284.60
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.666(3)
_cell_length_b                   29.888(6)
_cell_length_c                   15.424(3)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    150
_cell_measurement_theta_max      65.076
_cell_measurement_theta_min      2.957
_cell_volume                     5397(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38448
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        65.155
_diffrn_reflns_theta_max         65.155
_diffrn_reflns_theta_min         2.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.480
_exptl_absorpt_correction_T_max  0.5500
_exptl_absorpt_correction_T_min  0.3552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1229 before and 0.0899 after correction. The Ratio of minimum to maximum transmission is 0.6458. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8718
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1601P)^2^+1.7982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6112
_reflns_number_total             8718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b16163_si_003.cif
_cod_data_source_block           hu_in19_0m_a
_cod_depositor_comments
'Adding full bibliography for 4514347--4514349.cif.'
_cod_database_code               4514347
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35 \\sim C36: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C28 \\sim C29: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C11 \\sim C12 \\sim C13 \\sim C8 \\sim C9 \\sim C10: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C42 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C2 \\sim C3: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 1.7A with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C50) = Uanis(C49)
Uanis(C34) = Uanis(C31)
Uanis(O9) = Uanis(O8)
Uanis(C1) = Uanis(C2)
3.a Rotating group:
 O2(H2A,H2B)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C37(H37), C46(H46), C6(H6), C7(H7), C32(H32), C40(H40),
 C18(H18), C25(H25), C23(H23), C19(H19), C47(H47), C33(H33), C29(H29), C26(H26),
  C4(H4), C30(H30), C36(H36), C44(H44), C3(H3), C22(H22), C39(H39), C43(H43),
 C53(H53)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C52(H52A,H52B,H52C), C50(H50A,H50B,
 H50C), C54(H54A,H54B,H54C)
;
_shelx_res_checksum              24061
_shelx_hkl_checksum              93129
_olex2_submission_original_sample_id MOF-894
_olex2_submission_special_instructions 'No special instructions were received'