An α-MoO<sub>3</sub> hybrid with sulfuric acid-intercalated 4,4'-bipyridine for adsorptive dye removal.
Pardiwala, Ankita; Jangir, Ritambhara; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12277–12292; doi:10.1039/d5dt01311a

data_7719096
_publ_section_title
;
 An &#x3b1;-MoO<sub>3</sub> hybrid with sulfuric acid-intercalated
 4,4'-bipyridine for adsorptive dye removal.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12277
_journal_page_last               12292
_journal_paper_doi               10.1039/d5dt01311a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'H2 Mo3 O13 S, C5 H4 N'
_chemical_formula_sum            'C5 H6 Mo3 N O13 S'
_chemical_formula_weight         607.99
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                63.195(12)
_cell_angle_beta                 76.282(13)
_cell_angle_gamma                64.080(12)
_cell_formula_units_Z            2
_cell_length_a                   9.951(4)
_cell_length_b                   10.316(4)
_cell_length_c                   10.818(4)
_cell_measurement_reflns_used    6656
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.28
_cell_volume                     890.4(6)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 50
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10624
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.804
_diffrn_reflns_theta_min         2.278
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.208
_refine_diff_density_min         -3.026
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0873P)^2^+6.8230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3002
_reflns_number_total             3955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01311a2.cif
_cod_data_source_block           exter321c_0m(6)
_cod_depositor_comments          'Adding full bibliography for 7719096.cif.'
_cod_original_cell_volume        890.3(6)
_cod_database_code               7719096
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.674
_shelx_estimated_absorpt_t_min   0.625
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 O11-H11
 0.85 with sigma of 0.01
 S1-H10
 1.945746 with sigma of 0.02
 Mo2-H10
 2.839349 with sigma of 0.02
 S1-H11
 1.942193 with sigma of 0.02
 Mo3-H11
 2.901308 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              42749
_shelx_hkl_checksum              10074
_shelx_fab_checksum              887
_olex2_submission_special_instructions 'No special instructions were received'