Completing the triad: synthesis and full characterization of homoleptic and heteroleptic carbonyl and nitrosyl complexes of the group VI metals
Bohnenberger, Jan; Schmitt, Manuel; Feuerstein, Wolfram; Krummenacher, Ivo; Butschke, Burkhard; Czajka, Jakub; Malinowski, Przemysław J.; Breher, Frank; Krossing, Ingo; Chemical Science 11 (2020) 3592–3603; doi:10.1039/C9SC06445A

data_1557531
_publ_section_title
;
 Completing the triad: synthesis and full characterization of homoleptic
 and heteroleptic carbonyl and nitrosyl complexes of the group VI metals
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              3592
_journal_page_last               3603
_journal_paper_doi               10.1039/C9SC06445A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C16 Al F36 O4, C5 N O6 W'
_chemical_formula_sum            'C21 Al F36 N O10 W'
_chemical_formula_weight         1321.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      5.207
_cell_volume                     1788.29(16)
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
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_computing_publication_material  ShelXle-861
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    3.497
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_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+1.6628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1910
_reflns_number_total             1924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06445a2.cif
_cod_data_source_block           p4n_a
_cod_depositor_comments
;Adding full bibliography for 1557531--1557542.cif.

 Adding full bibliography for 1557531--1557542.cif.
;
_cod_original_cell_volume        1788.3(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1557531
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              88461