Bis(alkylidynyl)arsines.
Frogley, Benjamin J.; Hill, Anthony F.; Chemical communications (Cambridge, England) 54 (2018) 7649–7652; doi:10.1039/c8cc04164d

data_7124477
_publ_section_title
;
 Bis(alkylidynyl)arsines.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7649
_journal_page_last               7652
_journal_paper_doi               10.1039/c8cc04164d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C41 H55 B2 Cl2 N12 O4 P W2'
_chemical_formula_sum            'C41 H55 B2 Cl2 N12 O4 P W2'
_chemical_formula_weight         1271.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-08 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.254(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4608(3)
_cell_length_b                   19.9952(6)
_cell_length_c                   21.5347(6)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      71.1910
_cell_measurement_theta_min      4.1110
_cell_volume                     4933.7(2)
_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)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0680
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         4.107
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.116
_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     643
_refine_ls_number_reflns         8724
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0437P)^2^+6.9041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6907
_reflns_number_total             8724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04164d2.cif
_cod_data_source_block           Compound_5
_cod_database_code               7124477
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              62677
_shelx_hkl_checksum              41975