Methane dry reforming catalyst prepared by the co-deflagration of high-nitrogen energetic complexes
Dahan, Moran; Komarala, Eswaravara; Fadeev, Ludmila; Chinnam, Ajay K.; Shlomovich, Avital; Lipstman, Sophia; Padi, Siva P.; Haustein, Herman; Gozin, Michael; Rosen, Brian A.; Journal of Materials Chemistry A 7 (2019) 141–; doi:10.1039/C8TA08343F

data_7237226
_publ_section_title
;
 Methane dry reforming catalyst prepared by the co-deflagration of
 high-nitrogen energetic complexes
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              141
_journal_paper_doi               10.1039/C8TA08343F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C4 H12 La N18 O5, 2(H2 O), H3 O '
_chemical_formula_sum            'C2 H9.5 La0.5 N9 O4'
_chemical_formula_weight         293.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-02 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.421(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7684(6)
_cell_length_b                   12.9163(10)
_cell_length_c                   9.8493(7)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.406
_cell_measurement_theta_min      2.102
_cell_volume                     971.97(13)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0206P)^2^+0.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2434
_reflns_number_total             2533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta08343f3.cif
_cod_data_source_block           goz17
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C2 H9.50 La0.50 N9 O4'
_cod_database_code               7237226
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              99906