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_7713764
_publ_section_title
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 Metal-metal bonded pentamolybdate hybrids as electron storage material
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02068A
_journal_year                    2023
_chemical_formula_sum            'C36 H54 Mo5 N6 O29 Sr'
_chemical_formula_weight         1602.17
_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_method           SHELXL-2016/6
_audit_update_record
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2023-05-09 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                67.740(2)
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_cell_angle_gamma                80.703(3)
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_cell_length_b                   15.5420(11)
_cell_length_c                   17.3408(11)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150(2)
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_cell_volume                     2610.1(3)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.810
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.082
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11925
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+13.0981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10224
_reflns_number_total             11925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02068a2.cif
_cod_data_source_block           mo_072702_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_database_code               7713764
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.5953
_shelx_estimated_absorpt_t_max   0.7456
_shelx_res_checksum              99121