Transforming Atmospheric CO2 into Alternative Fuels: a Metal-Free Approach under Ambient Conditions
Mandal, Swadhin K.; Sau, Samaresh Ch; Bhattacharjee, Rameswar; Hota, Pradip kumar; Vardhanapu, Pavan Kumar; vijaykumar, gonela; Govindarajan, R.; Datta, Ayan; Chemical Science  (2019) –; doi:10.1039/C8SC03581D

data_1550307
_publ_section_title
;
 Transforming Atmospheric CO2 into Alternative Fuels: a Metal-Free
 Approach under Ambient Conditions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03581D
_journal_year                    2019
_chemical_formula_moiety         'C H O2, B H3 O3, C39 H45 N2, C3 H3'
_chemical_formula_sum            'C43 H52 B N2 O5'
_chemical_formula_weight         687.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-10-31 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.028(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6081(5)
_cell_length_b                   14.3388(6)
_cell_length_c                   22.0714(7)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3670
_cell_measurement_theta_min      1.7000
_cell_volume                     3951.1(3)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -48.00   65.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1467  -57.0000  120.0000 113

  2 omega   -5.00   36.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1467  -99.0000   60.0000 41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_UB_11      -0.0360175000
_diffrn_orient_matrix_UB_12      0.0356215000
_diffrn_orient_matrix_UB_13      0.0060391000
_diffrn_orient_matrix_UB_21      -0.0275548000
_diffrn_orient_matrix_UB_22      -0.0322962000
_diffrn_orient_matrix_UB_23      0.0164973000
_diffrn_orient_matrix_UB_31      0.0341713000
_diffrn_orient_matrix_UB_32      0.0116561000
_diffrn_orient_matrix_UB_33      0.0273157000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0527
_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/[\s^2^(Fo^2^)+(0.0326P)^2^+3.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                4163
_reflns_number_total             5554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03581d3.cif
_cod_data_source_block           gbco2air
_cod_database_code               1550307
_chemical_oxdiff_formula         'C H O N B'
_reflns_odcompleteness_completeness 77.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5A \\sim O4-H4 \\sim O3-H3
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C12(H12), C30(H30), C33(H33), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C5(H5), C37(H37), C19(H19), C23(H23), C28(H28), C20(H20), C26(H26),
 C41(H41), C27(H27), C38(H38), C22(H22), C1(H1), C21(H21), C8(H8), C9(H9),
 C10(H10), C39(H39), C43(H43), C42(H42), C44(H44)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C34(H34A,H34B,
 H34C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C13(H13A,
 H13B,H13C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O3(H3)
;
_olex2_date_sample_data_collection 2015-02-01
_olex2_submission_special_instructions 'No special instructions were received'