Improving carbon capture from power plant emissions with zinc- and cobalt-based catalysts
Lippert, Cameron A.; Liu, Kun; Sarma, Moushumi; Parkin, Sean R.; Remias, Joseph E.; Brandewie, Christine M.; Odom, Susan A.; Liu, Kunlei; Catal. Sci. Technol. 4 (2014) 3620–; doi:10.1039/C4CY00766B

data_1517270
_publ_section_title
;
 Improving carbon capture from power plant emissions with zinc- and
 cobalt-based catalysts
;
_journal_issue                   10
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3620
_journal_paper_doi               10.1039/C4CY00766B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C54 H46 Cl4 N2 O2 P2 Zn2, C5 H5 N, C2 H3 N'
_chemical_formula_sum            'C61 H54 Cl4 N4 O2 P2 Zn2'
_chemical_formula_weight         1209.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4064(2)
_cell_length_b                   17.4016(3)
_cell_length_c                   25.8891(5)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.06
_cell_volume                     5589.23(17)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and local procedures'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65905
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.341
_diffrn_reflns_theta_min         3.060
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       rod
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 4301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0565P)^2^+4.9851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                9769
_reflns_number_total             9999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cy00766b3.cif
_cod_data_source_block           x13195
_cod_depositor_comments          'Adding full bibliography for 1517270.cif.'
_cod_database_code               1517270
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.896
_shelxl_version_number           2013-4
_shelx_res_checksum              93794
_shelx_hkl_checksum              56713