Controlling selectivity for dechlorination of poly(vinyl chloride) with (xantphos)RhCl.
Bush, Nancy G.; Assefa, Mikiyas K.; Bac, Selin; Mallikarjun Sharada, Shaama; Fieser, Megan E.; Materials horizons 10 (2023) 2047–2052; doi:10.1039/d2mh01293f

data_1568858
_publ_section_title
;
 Controlling selectivity for dechlorination of poly(vinyl chloride) with
 (xantphos)RhCl.
;
_journal_issue                   6
_journal_name_full               'Materials horizons'
_journal_page_first              2047
_journal_page_last               2052
_journal_paper_doi               10.1039/d2mh01293f
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C57 H48 Cl D3 O1.5 P2 Rh'
_chemical_formula_weight         903.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.153(2)
_cell_angle_beta                 96.453(2)
_cell_angle_gamma                91.012(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4014(5)
_cell_length_b                   16.6771(7)
_cell_length_c                   22.4823(9)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5485
_cell_measurement_theta_min      3.9045
_cell_volume                     4190.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker AXS Apex Duo'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93826
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.553
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         15940
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+5.1011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15025
_reflns_number_total             15940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01293f2.cif
_cod_data_source_block           cu_NBI36_0m_a
_cod_depositor_comments
;
          Adding full bibliography for 1568858.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1806.49
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C104 H96 D6 Cl2 O3 P4 Rh2'
_cod_database_code               1568858
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38683
_shelx_hkl_checksum              43463