Highly Robust 3s-3d {CaZn}-Organic Framework for Excellent Catalytic Performance on Chemical Fixation of CO<sub>2</sub> and Knoevenagel Condensation Reaction.
Chen, Hongtai; Fan, Liming; Zhang, Xiutang; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c18267

data_4518265
_publ_section_title
;
 Highly Robust 3s-3d {CaZn}-Organic Framework for Excellent Catalytic
 Performance on Chemical Fixation of CO<sub>2</sub> and Knoevenagel
 Condensation Reaction.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c18267
_journal_year                    2020
_chemical_formula_moiety         '0.06(C522 H162 Ca18 N18 O225 Zn18), O'
_chemical_formula_sum            'C29 H9 Ca N O13.5 Zn'
_chemical_formula_weight         692.82
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   48.202(3)
_cell_length_b                   48.202
_cell_length_c                   13.4010(9)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.979
_cell_measurement_theta_min      2.236
_cell_volume                     26965(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42438
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.236
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1017 before and 0.0732 after correction. The Ratio of minimum to maximum transmission is 0.7752. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.768
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0744
_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^)+(0.1106P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2428
_reflns_number_total             5520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c18267_si_002.cif
_cod_data_source_block           m3150_0m
_cod_original_cell_volume        26965(4)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C29 H9 Ca N O13.50 Zn'
_cod_database_code               4518265
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.879
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C18-C12
 1.5 with sigma of 0.02
3. Rigid bond restraints
 O2, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C7: within 1.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C5(0.5) C6(0.5) O1W(0.25) O3(0.5) C19(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C13(H13), C15(H15), C16(H16)
;
_shelx_res_checksum              6127
_shelx_hkl_checksum              49147
_shelx_fab_checksum              91837
_olex2_submission_special_instructions 'No special instructions were received'