Highly effective capture and subsequent catalytic transformation of low-concentration CO2 by superbasic guanidines
Zhou, Hui; Chen, Wei; Liu, Ji-Hong; Zhang, Wen-Zhen; Lu, Xiao-Bing; Green Chemistry 22 (2020) 7832–7838; doi:10.1039/D0GC03009K

data_7241411
_publ_section_title
;
 Highly effective capture and subsequent catalytic transformation of
 low-concentration CO2 by superbasic guanidines
;
_journal_issue                   22
_journal_name_full               'Green Chemistry'
_journal_page_first              7832
_journal_page_last               7838
_journal_paper_doi               10.1039/D0GC03009K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C27 H47 N7 S2'
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_space_group_name_H-M_alt        'P 21 21 21'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
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_cell_angle_gamma                90.00
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_cell_length_b                   12.9375(6)
_cell_length_c                   19.6351(10)
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.1991
_cell_measurement_theta_min      2.5415
_cell_volume                     3035.7(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.16
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_exptl_crystal_size_min          0.10
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5351
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_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                4537
_reflns_number_total             5351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0gc03009k2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241409--7241413.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7241411