Aqueous CO2 fixation: construction of pyridine skeletons in cooperation with ammonium cations
Xiang, Shiqun; Fan, Weibin; Zhang, Wei; Li, Yinghua; Guo, Shiwei; Huang, Deguang; Green Chemistry 23 (2021) 7950–7955; doi:10.1039/D1GC02303A

data_7243618
_publ_section_title
;
 Aqueous CO2 fixation: construction of pyridine skeletons in cooperation
 with ammonium cations
;
_journal_issue                   20
_journal_name_full               'Green Chemistry'
_journal_page_first              7950
_journal_page_last               7955
_journal_paper_doi               10.1039/D1GC02303A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C19 H11 F2 N'
_chemical_formula_sum            'C19 H11 F2 N'
_chemical_formula_weight         291.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-10 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.609(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.86350(10)
_cell_length_b                   26.7080(10)
_cell_length_c                   12.5375(3)
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.9890
_cell_measurement_theta_min      4.8140
_cell_volume                     1293.63(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6068
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.919
_diffrn_reflns_theta_min         4.838
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
; 
 Flack x determined using 604 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_coef       0.00124(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0265P)^2^+3.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.533
_reflns_Friedel_fraction_full    0.555
_reflns_Friedel_fraction_max     0.537
_reflns_number_gt                1845
_reflns_number_total             1881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc02303a2.cif
_cod_data_source_block           Compound2g
_cod_depositor_comments
'Adding full bibliography for 7243618--7243621.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7243618
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              1142
_shelx_hkl_checksum              14650