Metal-metal bonded pentamolybdate hybrids as electron storage material
Cao, Meng; Zi, Jie; Sang, Rui-Li; Xu, Li; Dalton Transactions  (2023) –; doi:10.1039/D3DT02068A

data_7713763
_publ_section_title
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 Metal-metal bonded pentamolybdate hybrids as electron storage material
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02068A
_journal_year                    2023
_chemical_formula_sum            'C27 H40 Mo5 N3 O32.5 Sr2'
_chemical_formula_weight         1581.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.944(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1134(16)
_cell_length_b                   15.6367(11)
_cell_length_c                   18.9562(17)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.60
_cell_volume                     4568.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0797
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40951
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.719
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_description       flake
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8655
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0480P)^2^+6.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7408
_reflns_number_total             8655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02068a2.cif
_cod_data_source_block           mo_101611_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27 H40 Mo5 N3 O32.50 Sr2'
_cod_database_code               7713763
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.4769
_shelx_estimated_absorpt_t_max   0.7453
_shelx_res_checksum              44507