Comparison of molybdenum and rhenium oxo bis-pyrazine-dithiolene complexes - in search of an alternative metal centre for molybdenum cofactor models.
Chrysochos, Nicolas; Ahmadi, Mohsen; Wahlefeld, Stefan; Rippers, Yvonne; Zebger, Ingo; Mroginski, Maria Andrea; Schulzke, Carola; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2701–2714; doi:10.1039/c8dt04237c

data_7048748
_publ_section_title
;
 Comparison of molybdenum and rhenium oxo bis-pyrazine-dithiolene
 complexes - in search of an alternative metal centre for molybdenum
 cofactor models.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2701
_journal_page_last               2714
_journal_paper_doi               10.1039/c8dt04237c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C12 H10 K N6 O Re S4'
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_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-10-15 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   9.5600(19)
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_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      58.5
_cell_measurement_theta_min      3.1
_cell_volume                     1877.9(6)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
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_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10423
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         29.235
_diffrn_reflns_theta_min         1.566
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2731
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0422
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+13.9820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2352
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04237c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7048748--7048749.cif.'
_cod_database_code               7048748
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_shelx_estimated_absorpt_t_max   0.518
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