Confluence of disparate carbido chemistries: [WRuAu<sub>2</sub>(μ-C)<sub>2</sub>Cl<sub>2</sub>(CO)<sub>2</sub>(PCy<sub>3</sub>)<sub>2</sub>(Tp*)].
Reinholdt, Anders; Bendix, Jesper; Hill, Anthony F.; Manzano, Richard A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14893–14896; doi:10.1039/c8dt03851a

data_7047722
_publ_section_title
;
 Confluence of disparate carbido chemistries:
 [WRuAu<sub>2</sub>(\m-C)<sub>2</sub>Cl<sub>2</sub>(CO)<sub>2</sub>(PCy<sub>3</sub>)<sub>2</sub>(Tp*)].
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14893
_journal_page_last               14896
_journal_paper_doi               10.1039/c8dt03851a
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C30 H49 B1 N6 O2 Sn1 W1'
_chemical_formula_sum            'C30 H49 B N6 O2 Sn W'
_chemical_formula_weight         839.11
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             15-04-15
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2018-06-06 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1363(2)
_cell_length_b                   15.7836(2)
_cell_length_c                   14.4560(2)
_cell_measurement_reflns_used    25871
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      4
_cell_volume                     3453.62(8)
_computing_cell_refinement       'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_data_collection       'Supernova, (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53910
_diffrn_reflns_theta_full        72.474
_diffrn_reflns_theta_max         72.474
_diffrn_reflns_theta_min         4.147
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.082
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.77
_refine_diff_density_min         -3.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9264
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.0013823
_refine_ls_shift/su_mean         0.0000627
_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: 
 0.301E+04 0.502E+04 0.297E+04 0.117E+04 253. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1517
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1517
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3245
_reflns_number_total             3545
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.12
_oxford_diffrn_Wilson_scale      0.35
_oxford_refine_ls_r_factor_ref   0.0697
_oxford_refine_ls_scale          1.905(16)
_oxford_reflns_number_all        3545
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'C:\Users\Jas\Desktop\VH048(3)\Da At 12:12 on'
_cod_data_source_file            c8dt03851a2.cif
_cod_data_source_block           VH048(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047722--7047723.cif.
;
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C30 H49 B1 N6 O2 Sn1 W1'
_cod_database_code               7047722
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
REM CONT B(1, U'S) UNTIL C(42) 
REM CONT C(51, U[ISO]) UNTIL C(54) 
REM 
FIX C(52, U[22]) 
REM 
FIX C(53, U[23]) 
FIX C(53, U[33]) 
FIX C(53, U[11]) 
REM 
FIX C(54, U[22]) 
FIX C(54, U[11]) 
FIX C(54, U[33]) 
FIX C(54, X) 
FIX C(54, Z) 
FIX C(54, Y) 
REM 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM 
U(IJ) 0.0, 0.01 = C(51) TO C(52) 
U(IJ) 0.0, 0.01 = C(52) TO C(53) 
U(IJ) 0.0, 0.01 = C(53) TO C(54) 
U(IJ) 0.0, 0.01 = C(54) TO C(55) 
REM 
DIST 0.0, 0.02 = MEAN C(51) TO C(52), C(52) TO C(53) 
DIST 0.0, 0.02 = MEAN C(52) TO C(53), C(53) TO C(54) 
DIST 0.0, 0.02 = MEAN C(53) TO C(54), C(51) TO C(52) 
REM 
REM ANGLE 0.0, 1. = MEAN C(51) TO C(52) TO C(53), C(52) TO C(53) TO C(54) 
REM 
U(IJ) 0.0, 0.03 = C(31) TO C(32) 
U(IJ) 0.0, 0.03 = C(32) TO C(33) 
U(IJ) 0.0, 0.03 = C(33) TO C(34) 
U(IJ) 0.0, 0.03 = C(34) TO C(41) 
U(IJ) 0.0, 0.03 = C(41) TO C(42) 
U(IJ) 0.0, 0.03 = C(42) TO C(31) 
REM 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;