Absorption of Atmospheric CO2 as Carbonate Inside the Molecular Cavity of a New Tripodal Hexaurea Receptor.
Pramanik, Avijit; Emami Khansari, Maryam; Powell, Douglas R.; Fronczek, Frank R.; Hossain, Md Alamgir; Organic letters 16 (2014) 366–369; doi:10.1021/ol403186k

data_1513401
_publ_section_title
;
 Absorption of Atmospheric CO2 as Carbonate Inside the Molecular Cavity of
 a New Tripodal Hexaurea Receptor.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              366
_journal_page_last               369
_journal_paper_doi               10.1021/ol403186k
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H36 F15 N13 O6, 2(C16 H36 N), C O3'
_chemical_formula_sum            'C81 H108 F15 N15 O9'
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   13.6303(4)
_cell_length_c                   15.0005(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.25
_cell_volume                     8430.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_min         1.573
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.220
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_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
; 
 Flack x determined using 7642 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     55
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_refine_ls_R_factor_all          0.0420
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_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^)+(0.0460P)^2^+1.6000P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                17957
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol403186k_si_002.cif
_cod_data_source_block           13028
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               1513401
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2012-9
_shelx_res_checksum              16697
_shelx_hkl_checksum              12343