Four octamolybdate compounds with properties of organic dye adsorption and photocatalytic reduction of Cr(VI)
Hao, Xinxin; Ying, Jun; Zhang, Yanping; Tian, Aixiang; Yang, Mengle; Wang, Xiuli; Dalton Transactions  (2023) –; doi:10.1039/D3DT01976D

data_7713903
_publ_section_title
;
 Four octamolybdate compounds with properties of organic dye adsorption
 and photocatalytic reduction of Cr(VI)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01976D
_journal_year                    2023
_chemical_formula_moiety         'C28 H39 Co Mo4 N10 O15, Mo4 O13, H2 O'
_chemical_formula_sum            'C28 H41 Co Mo8 N10 O29'
_chemical_formula_weight         1808.16
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2d8t7r
_audit_creation_date             2022-10-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-14 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.942(2)
_cell_angle_beta                 93.654(3)
_cell_angle_gamma                101.381(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3922(8)
_cell_length_b                   13.9362(12)
_cell_length_c                   19.3170(17)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.28
_cell_volume                     2533.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92963
_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         26.055
_diffrn_reflns_theta_min         2.021
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_F_000             1748
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0338
_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^)+11.7511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9145
_reflns_number_total             9875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01976d2.cif
_cod_data_source_block           2
_cod_database_code               7713903
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Ternary CH refined with riding coordinates:
 N015(H015)
2.c Secondary CH2 refined with riding coordinates:
 C01D(H01a,H01b), C01H(H01d,H01e), C01J(H01f,H01g), C01M(H01h,H01j), C01N(H01k,
 H01m), C01O(H01n,H01o), C01Q(H01p,H01q), C01R(H01r,H01s), C01S(H01t,H01u),
 C01U(H01w,H01x), C01X(H01z,Ha), C020(H02a,H02b), C021(H02c,H02d), C022(H02e,
 H02f)
2.d Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01I(H01I), C01L(H01L), C01T(H01v), C(H), C01W(H01y), C01Y(H01),
 C01Z(H1), C023(H023), C024(H024)
;
_shelx_res_checksum              41629
_olex2_submission_special_instructions 'No special instructions were received'