Metal phosphonates as heterogeneous catalysts for highly efficient chemical fixation of CO2 under mild conditions
Wang, Yi-xin; Zhou, Jing-hui; Xiong, Jun; Huang, Wan-qi; Li, Quan; Min, Xue; Li, Ming; CrystEngComm  (2022) –; doi:10.1039/D2CE01162J

data_7245729
_publ_section_title
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 Metal phosphonates as heterogeneous catalysts for highly efficient
 chemical fixation of CO2 under mild conditions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01162J
_journal_year                    2022
_chemical_formula_moiety         'C5 H9 Co1.5 N2 O12 P3'
_chemical_formula_sum            'C5 H9 Co1.5 N2 O12 P3'
_chemical_formula_weight         470.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-05-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                78.978(2)
_cell_angle_beta                 88.949(2)
_cell_angle_gamma                79.339(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9845(8)
_cell_length_b                   9.7165(11)
_cell_length_c                   9.7438(10)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.74
_cell_volume                     637.76(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_min         2.737
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0527 before and 0.0237 after correction.
The Ratio of minimum to maximum transmission is 0.8346.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.163
_refine_diff_density_min         -2.957
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0679
_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^)+(0.1313P)^2^+5.5412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2456
_reflns_number_total             2800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01162j2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C5 H9 Co1.50 N2 O12 P3'
_cod_database_code               7245729
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Rotating group:
 O12(H12A,H12B)
1.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C2(H2)
1.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_shelx_res_checksum              13607
_olex2_submission_special_instructions 'No special instructions were received'