Interligand communication in a metal mediated LL′CT system ‒ a case study
Dille, Sara A.; Colston, Kyle J.; Ratvasky, Stephen C.; Pu, Jingzhi; Basu, Partha; RSC Advances 11 (2021) 24381–24386; doi:10.1039/D1RA04716G

data_7243197
_publ_section_title
;
 Interligand communication in a metal mediated LL&#x2032;CT system -- a
 case study
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              24381
_journal_page_last               24386
_journal_paper_doi               10.1039/D1RA04716G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C17 H24 Mo N2 O S4'
_chemical_formula_weight         496.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.69810(10)
_cell_length_b                   15.8799(2)
_cell_length_c                   21.2754(2)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.245
_cell_measurement_theta_min      2.265
_cell_volume                     4290.07(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.757
_diffrn_reflns_theta_min         1.914
_exptl_absorpt_coefficient_mu    1.009
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       Block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0360P)^2^+1.9543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3893
_reflns_number_total             6665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04716g2.cif
_cod_data_source_block           MoOtdtiPr2Dt0_SD_0m
_cod_database_code               7243197
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              53534