Synthesis of first row transition metal selenomaltol complexes.
Spiegel, Michael T.; Hoogerbrugge, Amanda; Truksa, Shamus; Smith, Andrew G.; Shuford, Kevin L.; Klausmeyer, Kevin K.; Farmer, Patrick J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9030–9037; doi:10.1039/c8dt01170b

data_7046698
_publ_section_title
;
 Synthesis of first row transition metal selenomaltol complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9030
_journal_page_last               9037
_journal_paper_doi               10.1039/c8dt01170b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H15 Fe O6 Se3'
_chemical_formula_weight         620.03
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.8261(12)
_cell_length_b                   14.8261(12)
_cell_length_c                   16.0571(13)
_cell_measurement_reflns_used    8798
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.75
_cell_volume                     3056.7(4)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10165
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         2.748
_exptl_absorpt_coefficient_mu    6.130
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
; 
 Flack x determined using 754 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0185
_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^)+0.4941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                1603
_reflns_number_total             1651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01170b2.cif
_cod_data_source_block           pf40
_cod_depositor_comments
'Adding full bibliography for 7046695--7046698.cif.'
_cod_original_cell_volume        3056.7(6)
_cod_database_code               7046698
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.515
_shelxl_version_number           2014-3
_shelx_res_checksum              483