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_4514349
_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         'C102 H48 O43 Zr6, O'
_chemical_formula_sum            'C102 H48 O44 Zr6'
_chemical_formula_weight         2524.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     dual
_audit_creation_date             2017-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6147(9)
_cell_length_b                   69.169(2)
_cell_length_c                   19.5485(7)
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.590
_cell_measurement_theta_min      2.236
_cell_volume                     33261(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            140110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.866
_diffrn_reflns_theta_max         20.866
_diffrn_reflns_theta_min         1.969
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_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    1.008
_exptl_crystal_description       block
_exptl_crystal_F_000             10016
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         17503
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1075P)^2^+301.7017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12381
_reflns_number_total             17503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b16163_si_002.cif
_cod_data_source_block           zrcpb2_a
_cod_depositor_comments
'Adding full bibliography for 4514347--4514349.cif.'
_cod_database_code               4514349
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C69-C72
 1.5 with sigma of 0.02
 C41-O19
 1.3 with sigma of 0.02
 O18-C41
 1.3 with sigma of 0.02
 C41-C38
 1.5 with sigma of 0.02
 C17-C20
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.004
Uanis(C99) = Uanis(C98) = Uanis(C96) = Uanis(C97) = Uanis(C101) = Uanis(C100)
Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C19) = Uanis(C18) = Uanis(C17)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C19(H19), C18(H18), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33),
  C40(H40), C36(H36), C37(H37), C39(H39), C43(H43), C44(H44), C46(H46),
 C47(H47), C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C63(H63),
  C64(H64), C70(H70), C71(H71), C67(H67), C68(H68), C81(H81), C82(H82),
 C84(H84), C85(H85), C90(H90), C91(H91), C93(H93), C94(H94), C100(H100),
 C101(H101), C97(H97), C98(H98)
4.b Fitted hexagon refined as free rotating group:
 C15(C14,C19,C18,C17,C16), C40(C35,C36,C37,C38,C39), C69(C70,C71,C66,C67,C68),
 C99(C100,C101,C96,C97,C98)
;
_shelx_res_checksum              3636
_shelx_hkl_checksum              66974
_shelx_fab_checksum              57555
_olex2_submission_special_instructions 'No special instructions were received'