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_7046696
_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            'C12 H12 Ni O5 Se2'
_chemical_formula_weight         452.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 101.042(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   6.9641(5)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.50
_cell_volume                     1405.48(16)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker APEX2'
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_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0946
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15045
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.632
_exptl_absorpt_coefficient_mu    6.574
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.020
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2365
_reflns_number_total             3482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01170b2.cif
_cod_data_source_block           pf39
_cod_depositor_comments
'Adding full bibliography for 7046695--7046698.cif.'
_cod_database_code               7046696
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2014-3
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