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_7121175
_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_sum            'C30 H32 B Bi Mo N6 O2'
_chemical_formula_weight         824.34
_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                 90.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2310(3)
_cell_length_b                   14.2033(4)
_cell_length_c                   10.5668(4)
_cell_measurement_reflns_used    5235
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.0800
_cell_measurement_theta_min      3.8410
_cell_volume                     1535.49(9)
_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(2)
_diffrn_detector_area_resol_mean 10.3744
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12168
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         3.457
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74450
_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            yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 2243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.691
_reflns_number_gt                5691
_reflns_number_total             6154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00143j2.cif
_cod_data_source_block           Compound_6a
_cod_depositor_comments
'Adding full bibliography for 7121172--7121177.cif.'
_cod_database_code               7121175
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              90651