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_4514348
_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         '0.17(C340 H144 N6 O152 Zr24), 3.33(O)'
_chemical_formula_sum            'C56.67 H24 N O28.67 Zr4'
_chemical_formula_weight         1542.31
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   32.2282(14)
_cell_length_b                   32.2282(14)
_cell_length_c                   26.5480(12)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.481
_cell_measurement_theta_min      2.169
_cell_volume                     23880.0(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93928
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.883
_diffrn_reflns_theta_max         19.883
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1151 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.7353. 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    0.643
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4562
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      2.254
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.1554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4612
_refine_ls_wR_factor_ref         0.4922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5844
_reflns_number_total             7507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b16163_si_001.cif
_cod_data_source_block           zrcpb1_a
_cod_depositor_comments
'Adding full bibliography for 4514347--4514349.cif.'
_cod_original_cell_volume        23880(2)
_cod_database_code               4514348
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23: within 2A with sigma of
0.007 and sigma for terminal atoms of 0.01
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C24) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C16)
4. Others
 Fixed Sof: O11(0.33333) O12(0.66667) O13(0.33333) O14(0.33333) O15(0.33333)
 N1(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.33333) O3W(0.16667)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23)
5.b Fitted hexagon refined as free rotating group:
 C5(C6,C7,C2,C3,C4)
;
_shelx_res_checksum              24845
_shelx_hkl_checksum              41624
_shelx_fab_checksum              968
_olex2_submission_original_sample_id MOF-892
_olex2_submission_special_instructions 'No special instructions were received'