A mercury bis(tricarbido) complex: [Hg{C triple bond C-C triple bond W(CO)2Tp}2(dmso)4](dmso)2 (Tp = hydrotrispyrazolylborate).
Dewhurst, Rian D; Hill, Anthony F; Willis, Anthony C; Chemical communications (Cambridge, England)  (2004) 2826–2827; doi:10.1039/b412972e

data_7102755
_publ_section_title
;
 A mercury bis(tricarbido) complex: [Hg{C triple bond C-C triple bond
 W(CO)2Tp}2(dmso)4](dmso)2 (Tp = hydrotrispyrazolylborate).
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2826
_journal_page_last               2827
_journal_paper_doi               10.1039/b412972e
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C17 H19 B N6 O2 Si W '
_chemical_formula_sum            'C17 H19 B N6 O2 Si W'
_chemical_formula_weight         562.12
_chemical_name_systematic
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?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-14-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-07-14 - Report on C17 H19 B N6 O2 Si W
by Anthony C. Willis
for   Anthony F. Hill and Rian Dewhurst

2004-07-14- passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   38.1017(5)
_cell_length_b                   38.1017(5)
_cell_length_c                   8.18960(10)
_cell_measurement_reflns_used    27412
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     10296.3(2)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
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Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
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_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Nonius Kappa CCD
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_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5264
_diffrn_reflns_theta_full        27.477
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.562
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.123
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             4896.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1247
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.003068
_refine_ls_structure_factor_coef F
_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:
0.621 0.0333 0.440 0.00494 0.126
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0332
_refine_ls_wR_factor_gt          0.0282
_refine_ls_wR_factor_ref         0.0282
_reflns_limit_h_max              23
_reflns_limit_h_min              -49
_reflns_limit_k_max              49
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                2881
_reflns_number_total             5264
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412972e.txt
_cod_data_source_block           rian12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        ' C17 H19 B N6 O2 Si W '
_cod_database_code               7102755