Functional small-molecules & polymers containing P[double bond, length as m-dash]C and As[double bond, length as m-dash]C bonds as hybrid π-conjugated materials.
Morales Salazar, Daniel; Mijangos, Edgar; Pullen, Sonja; Gao, Ming; Orthaber, Andreas; Chemical communications (Cambridge, England) 53 (2017) 1120–1123; doi:10.1039/c6cc08736a

data_7119220
_publ_section_title
;
 Functional small-molecules &amp; polymers containing P[double bond,
 length as m-dash]C and As[double bond, length as m-dash]C bonds as hybrid
 \p-conjugated materials.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1120
_journal_page_last               1123
_journal_paper_doi               10.1039/c6cc08736a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C39 H41 Au Cl P S2'
_chemical_formula_weight         837.22
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.096(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2061(3)
_cell_length_b                   30.1345(10)
_cell_length_c                   15.3956(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.9
_cell_volume                     4123.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BrukerAPEX II with CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.335
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.299
_refine_diff_density_min         -2.590
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9229
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0220P)^2^+18.9161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7626
_reflns_number_total             9229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08736a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7119217--7119220.cif.'
_cod_database_code               7119220
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
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