Heterogeneous catalysis with an organic‒inorganic hybrid based on MoO3 chains decorated with 2,2′-biimidazole ligands
Amarante, Tatiana R.; Neves, Patrícia; Almeida Paz, Filipe A.; Gomes, Ana C.; Pillinger, Martyn; Valente, Anabela A.; Gonçalves, Isabel S.; Catalysis Science & Technology 11 (2021) 2214–2228; doi:10.1039/D1CY00055A

data_1560115
_publ_section_title
;
 Heterogeneous catalysis with an organic--inorganic hybrid based on MoO3
 chains decorated with 2,2&#x2032;-biimidazole ligands
;
_journal_issue                   6
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2214
_journal_page_last               2228
_journal_paper_doi               10.1039/D1CY00055A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C6 H8 Mo N4 O3, H2 O'
_chemical_formula_sum            'C6 H8 Mo N4 O4'
_chemical_formula_weight         296.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '22 November 2019'
_audit_creation_method           'SHELXL-2018/3, manual editing plus enCIFer'
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.363(5)
_cell_length_b                   3.8300(9)
_cell_length_c                   14.745(3)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      3.54
_cell_volume                     1037.0(4)
_computing_cell_refinement       'SAINT V8.37a   (Bruker, 2015)'
_computing_data_collection       'APEX3 2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37a   (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5653
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         3.544
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       Plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.1480
_exptl_transmission_factor_min   0.0819
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         966
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0644P)^2^+1.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                664
_reflns_number_total             966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy00055a1.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1560115.cif.'
_cod_database_code               1560115
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.987
_exptl_absorpt_special_details
;
?
;
_shelx_res_checksum              20957
_shelx_hkl_checksum              28989