Selenoxopropadienylidene (CCCSe) as a Bridging Ligand
Hill, Anthony F.; Manzano, Richard A.; Sharma, Manab; Ward, Jas S.; Organometallics 34 (2015) 361–; doi:10.1021/om5011534

data_4085171
_publ_section_title
;
 Selenoxopropadienylidene (CCCSe) as a Bridging Ligand
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_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              361
_journal_paper_doi               10.1021/om5011534
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C61 H57 B1 N6 O2 P2 Ru1 Se1 W1'
_chemical_formula_sum            'C61 H57 B N6 O2 P2 Ru Se W'
_chemical_formula_weight         1342.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             14-10-06
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                101.538(2)
_cell_angle_beta                 105.856(2)
_cell_angle_gamma                110.987(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8279(3)
_cell_length_b                   16.7109(4)
_cell_length_c                   17.7083(4)
_cell_measurement_reflns_used    13866
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3216.41(16)
_computing_cell_refinement       'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_data_collection       'Xcalibur, (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32466
_diffrn_reflns_theta_full        26.314
_diffrn_reflns_theta_max         29.779
_diffrn_reflns_theta_min         1.795
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.093
_platon_squeeze_details
;
;
_refine_diff_density_max         1.44
_refine_diff_density_min         -2.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9501
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.0018376
_refine_ls_shift/su_mean         0.0000302
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 672. 812. 475. 131. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0686
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0686
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12063
_reflns_number_total             15213
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.99
_oxford_diffrn_Wilson_scale      0.36
_oxford_refine_ls_r_factor_ref   0.0500
_oxford_refine_ls_scale          1.724(3)
_oxford_reflns_number_all        15154
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title
'C:\Users\Hill Group\Desktop\Jas At 16:33 on '
_cod_data_source_file            om5011534_si_001.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4085171--4085172.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C61 H57 B1 N6 O2 P2 Ru1 Se1 W1'
_cod_database_code               4085171
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
REM CONT O(201, OCC) O(202, OCC) C(204, OCC) C(205, OCC) 
REM CONT C(302, OCC) C(303, OCC) C(305, OCC) C(306, OCC) 
REM 
REM EQUIV O(201, OCC) O(202, OCC) C(204, OCC) C(205, OCC) 
REM CONT C(302, OCC) C(303, OCC) C(305, OCC) C(306, OCC) 
REM WEIGHT -1 O(202, OCC) C(204, OCC) 
REM C(305, OCC) C(306, OCC) 
REM 
REM FIX C(205, U[12]) 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM U(IJ) 0.0, 0.03 = O(201) TO O(202) 
REM U(IJ) 0.0, 0.01 = C(201) TO C(202) 
REM U(IJ) 0.0, 0.03 = C(204) TO C(205) 
REM 
REM U(IJ) 0.0, 0.02 = O(301) TO C(301) 
REM U(IJ) 0.0, 0.02 = C(301) TO C(302) 
REM U(IJ) 0.0, 0.02 = C(302) TO C(303) 
REM U(IJ) 0.0, 0.02 = C(303) TO C(304) 
REM U(IJ) 0.0, 0.02 = C(304) TO O(301) 
REM 
REM DIST 0.0, 0.02 = MEAN C(301) TO C(302), C(302) TO C(303) 
REM DIST 0.0, 0.02 = MEAN C(302) TO C(303), C(303) TO C(304) 
REM DIST 0.0, 0.02 = MEAN C(303) TO C(304), C(301) TO C(302) 
REM 
REM DIST 0.0, 0.01 = MEAN C(201) TO O(202), O(202) TO C(204) 
REM DIST 0.0, 0.01 = MEAN C(201) TO O(201), O(201) TO C(205) 
REM 
REM LIMIT C(205, U[12]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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