New polymorphism and structural sensitivity in triphenylmethylphosphonium trihalide salts
Kobra, Khadijatul; Li, Yuxuan; Sachdeva, Rakesh; McMillen, Colin D.; Pennington, William T.; New Journal of Chemistry 43 (2019) 12702–; doi:10.1039/C9NJ01846H

data_7058660
_publ_section_title
;
 New polymorphism and structural sensitivity in triphenylmethylphosphonium
 trihalide salts
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12702
_journal_paper_doi               10.1039/C9NJ01846H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C19 H18 Br0.83 I2.17 P'
_chemical_formula_weight         619.06
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-09 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
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_cell_volume                     4174.2(4)
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            122521
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine focus sealed tube'
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_exptl_crystal_colour            red-orange
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0593
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+23.8190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
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_reflns_number_total             15506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01846h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7058659--7058663.cif.'
_cod_database_code               7058660
_shelx_shelxl_version_number     2016/6
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_shelx_res_checksum              23328