A complete set of pnictocarbynes: [M([triple bond, length as m-dash]CAPh<sub>2</sub>)(CO)<sub>2</sub>(Tp*)] (M = Mo, W; A = N, P, As, Sb, Bi; Tp* = hydrotris(dimethylpyrazolyl)-borate).
Frogley, Benjamin J.; Hill, Anthony F.; Chemical communications (Cambridge, England) 54 (2018) 2126–2129; doi:10.1039/c8cc00143j

data_7121173
_publ_section_title
;
 A complete set of pnictocarbynes: [M([triple bond, length as
 m-dash]CAPh<sub>2</sub>)(CO)<sub>2</sub>(Tp*)] (M = Mo, W; A = N, P, As,
 Sb, Bi; Tp* = hydrotris(dimethylpyrazolyl)-borate).
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2126
_journal_page_last               2129
_journal_paper_doi               10.1039/c8cc00143j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C30 H32 B Bi N6 O2 W'
_chemical_formula_sum            'C30 H32 B Bi N6 O2 W'
_chemical_formula_weight         912.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-29 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.21600(10)
_cell_length_b                   14.1835(2)
_cell_length_c                   10.63590(10)
_cell_measurement_reflns_used    16451
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      71.8990
_cell_measurement_theta_min      4.1470
_cell_volume                     1541.13(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29197
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.109
_diffrn_reflns_theta_min         4.157
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    18.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 2136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.796
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                5268
_reflns_number_total             5420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00143j2.cif
_cod_data_source_block           Compound_6b
_cod_depositor_comments
'Adding full bibliography for 7121172--7121177.cif.'
_cod_database_code               7121173
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              10618