Bridging selenocarbonyl ligands: An open and shut case.
Hill, Anthony; Watson, Lachlan J.; Frogley, Benjamin; Chemical Communications  (2019) –; doi:10.1039/C9CC07757J

data_7124384
_publ_section_title
;
 Bridging selenocarbonyl ligands: An open and shut case.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07757J
_journal_year                    2019
_chemical_formula_moiety         'C43 H52 B2 N12 O4 Pt Se2 W2, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H56 B2 Cl4 N12 O4 Pt Se2 W2'
_chemical_formula_weight         1713.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-27 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.680(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0574(3)
_cell_length_b                   10.5308(3)
_cell_length_c                   31.2176(8)
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      73.3300
_cell_measurement_theta_min      5.1480
_cell_volume                     5605.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         4.936
_exptl_absorpt_coefficient_mu    15.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       needle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4031
_reflns_number_total             5488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07757j2.cif
_cod_data_source_block           compound_3
_cod_database_code               7124384
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C4(H4), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C20(H20), C10(H10)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C17(H17A,H17B,
 H17C), C22(H22A,H22B,H22C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              49769
_shelx_hkl_checksum              34317
_olex2_submission_special_instructions 'No special instructions were received'