#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:25:40 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241410
loop_
_publ_author_name
'Zhou, Hui'
'Chen, Wei'
'Liu, Ji-Hong'
'Zhang, Wen-Zhen'
'Lu, Xiao-Bing'
_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            'C22 H28 N2 O2'
_chemical_formula_weight         352.46
_space_group_IT_number           106
_space_group_name_Hall           'P 4c -2ab'
_space_group_name_H-M_alt        'P 42 b c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42 b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.029(3)
_cell_length_b                   20.029(3)
_cell_length_c                   9.929(3)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.1041
_cell_measurement_theta_min      2.2737
_cell_volume                     3983.1(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25427
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                2273
_reflns_number_total             4571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0gc03009k2.cif
_cod_data_source_block           1_CCDC1
_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 'Tetragonal' was changed to
'tetragonal' 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_cell_volume        3983.3(15)
_cod_original_sg_symbol_H-M      'P4(2)bc '
_cod_database_code               7241410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.20541(12) 0.35970(11) 0.2409(3) 0.0641(8) Uani 1 1 d . . .
N1 N 0.31339(13) 0.38302(11) 0.1663(3) 0.0597(7) Uani 1 1 d . . .
C17 C 0.37809(14) 0.36201(15) 0.1085(3) 0.0559(8) Uani 1 1 d . . .
H17A H 0.3806 0.3132 0.1128 0.067 Uiso 1 1 calc R . .
O2 O 0.19566(10) 0.25078(9) 0.1997(3) 0.0719(7) Uani 1 1 d . . .
O1 O 0.11376(13) 0.30027(12) 0.3167(4) 0.0980(10) Uani 1 1 d . . .
C10 C 0.26510(15) 0.34203(15) 0.1741(3) 0.0574(8) Uani 1 1 d . . .
C1 C 0.26959(15) 0.16228(15) 0.0107(3) 0.0593(8) Uani 1 1 d . . .
C6 C 0.30194(17) 0.13531(19) -0.0987(4) 0.0824(11) Uani 1 1 d . . .
H6A H 0.3302 0.1620 -0.1499 0.099 Uiso 1 1 calc R . .
C11 C 0.18917(15) 0.42653(15) 0.2927(4) 0.0598(8) Uani 1 1 d . . .
H11A H 0.2257 0.4565 0.2671 0.072 Uiso 1 1 calc R . .
C2 C 0.2270(2) 0.12099(16) 0.0834(4) 0.0753(11) Uani 1 1 d . . .
H2A H 0.2036 0.1379 0.1568 0.090 Uiso 1 1 calc R . .
C12 C 0.12549(18) 0.45274(17) 0.2270(4) 0.0753(10) Uani 1 1 d . . .
H12A H 0.1323 0.4561 0.1305 0.090 Uiso 1 1 calc R . .
H12B H 0.0895 0.4213 0.2427 0.090 Uiso 1 1 calc R . .
C18 C 0.43439(17) 0.39036(18) 0.1921(4) 0.0724(10) Uani 1 1 d . . .
H18A H 0.4302 0.3751 0.2845 0.087 Uiso 1 1 calc R . .
H18B H 0.4319 0.4387 0.1919 0.087 Uiso 1 1 calc R . .
C13 C 0.1058(2) 0.52048(18) 0.2818(5) 0.0884(12) Uani 1 1 d . . .
H13A H 0.1390 0.5534 0.2561 0.106 Uiso 1 1 calc R . .
H13B H 0.0633 0.5338 0.2436 0.106 Uiso 1 1 calc R . .
C7 C 0.28405(16) 0.23237(15) 0.0453(3) 0.0597(8) Uani 1 1 d . . .
H7A H 0.3195 0.2517 -0.0010 0.072 Uiso 1 1 calc R . .
C8 C 0.25333(15) 0.27172(14) 0.1336(3) 0.0595(8) Uani 1 1 d . . .
C15 C 0.1634(2) 0.4948(2) 0.4981(4) 0.0897(13) Uani 1 1 d . . .
H15A H 0.1569 0.4920 0.5948 0.108 Uiso 1 1 calc R . .
H15B H 0.1985 0.5271 0.4810 0.108 Uiso 1 1 calc R . .
C9 C 0.16574(18) 0.30525(15) 0.2594(4) 0.0719(10) Uani 1 1 d . . .
C5 C 0.2929(2) 0.0689(2) -0.1337(5) 0.0962(14) Uani 1 1 d . . .
H5A H 0.3153 0.0514 -0.2077 0.115 Uiso 1 1 calc R . .
C20 C 0.50917(18) 0.3878(2) -0.0095(4) 0.0849(12) Uani 1 1 d . . .
H20A H 0.5509 0.3702 -0.0440 0.102 Uiso 1 1 calc R . .
H20B H 0.5109 0.4361 -0.0159 0.102 Uiso 1 1 calc R . .
C19 C 0.50161(17) 0.3680(2) 0.1349(4) 0.0827(11) Uani 1 1 d . . .
H19A H 0.5374 0.3879 0.1873 0.099 Uiso 1 1 calc R . .
H19B H 0.5054 0.3199 0.1426 0.099 Uiso 1 1 calc R . .
C22 C 0.38364(16) 0.38273(17) -0.0367(4) 0.0666(9) Uani 1 1 d . . .
H22A H 0.3786 0.4308 -0.0437 0.080 Uiso 1 1 calc R . .
H22B H 0.3482 0.3620 -0.0884 0.080 Uiso 1 1 calc R . .
C16 C 0.18482(17) 0.42652(17) 0.4442(4) 0.0717(10) Uani 1 1 d . . .
H16A H 0.2280 0.4149 0.4817 0.086 Uiso 1 1 calc R . .
H16B H 0.1529 0.3930 0.4729 0.086 Uiso 1 1 calc R . .
C3 C 0.21928(19) 0.05509(17) 0.0472(4) 0.0823(11) Uani 1 1 d . . .
H3A H 0.1914 0.0277 0.0976 0.099 Uiso 1 1 calc R . .
C14 C 0.1003(2) 0.51796(19) 0.4334(5) 0.0902(14) Uani 1 1 d . . .
H14A H 0.0893 0.5621 0.4670 0.108 Uiso 1 1 calc R . .
H14B H 0.0643 0.4880 0.4583 0.108 Uiso 1 1 calc R . .
C4 C 0.2518(2) 0.02965(19) -0.0609(5) 0.0843(12) Uani 1 1 d . . .
H4A H 0.2458 -0.0148 -0.0849 0.101 Uiso 1 1 calc R . .
C21 C 0.45177(17) 0.36184(19) -0.0949(4) 0.0770(10) Uani 1 1 d . . .
H21A H 0.4541 0.3135 -0.0994 0.092 Uiso 1 1 calc R . .
H21B H 0.4560 0.3791 -0.1858 0.092 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N2 C10 110.9(2) . . ?
C9 N2 C11 123.5(3) . . ?
C10 N2 C11 125.4(2) . . ?
C10 N1 C17 120.5(2) . . ?
N1 C17 C22 111.0(3) . . ?
N1 C17 C18 109.5(3) . . ?
C22 C17 C18 111.6(3) . . ?
C9 O2 C8 109.0(2) . . ?
N1 C10 N2 120.7(3) . . ?
N1 C10 C8 135.9(3) . . ?
N2 C10 C8 103.3(2) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 C7 117.7(3) . . ?
C2 C1 C7 124.5(3) . . ?
C1 C6 C5 120.9(4) . . ?
N2 C11 C16 111.2(3) . . ?
N2 C11 C12 110.4(3) . . ?
C16 C11 C12 112.3(3) . . ?
C3 C2 C1 120.2(3) . . ?
C13 C12 C11 111.8(3) . . ?
C17 C18 C19 110.1(3) . . ?
C14 C13 C12 110.4(4) . . ?
C8 C7 C1 128.8(3) . . ?
C7 C8 O2 121.0(3) . . ?
C7 C8 C10 131.9(3) . . ?
O2 C8 C10 106.9(2) . . ?
C14 C15 C16 111.4(3) . . ?
O1 C9 N2 129.9(3) . . ?
O1 C9 O2 121.3(3) . . ?
N2 C9 O2 108.8(3) . . ?
C4 C5 C6 120.3(4) . . ?
C19 C20 C21 111.6(3) . . ?
C20 C19 C18 111.6(3) . . ?
C17 C22 C21 110.5(3) . . ?
C11 C16 C15 111.4(3) . . ?
C4 C3 C2 120.9(4) . . ?
C15 C14 C13 112.2(3) . . ?
C5 C4 C3 119.9(4) . . ?
C20 C21 C22 111.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C9 1.362(4) . ?
N2 C10 1.413(4) . ?
N2 C11 1.470(4) . ?
N1 C10 1.271(4) . ?
N1 C17 1.478(4) . ?
C17 C22 1.505(5) . ?
C17 C18 1.511(5) . ?
O2 C9 1.379(4) . ?
O2 C8 1.393(3) . ?
O1 C9 1.190(4) . ?
C10 C8 1.483(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.391(5) . ?
C1 C7 1.474(4) . ?
C6 C5 1.386(5) . ?
C11 C16 1.507(5) . ?
C11 C12 1.526(5) . ?
C2 C3 1.377(5) . ?
C12 C13 1.514(5) . ?
C18 C19 1.529(5) . ?
C13 C14 1.510(6) . ?
C7 C8 1.330(4) . ?
C15 C14 1.492(6) . ?
C15 C16 1.530(5) . ?
C5 C4 1.349(6) . ?
C20 C19 1.495(6) . ?
C20 C21 1.520(5) . ?
C22 C21 1.540(4) . ?
C3 C4 1.355(6) . ?
