An Addition–Isomerization Mechanism for the Anionic Polymerization of MesP═CPh2 and m-XylP═CPh2
Rawe, Benjamin W.; Priegert, Andrew M.; Wang, Shuai; Schiller, Carl; Gerke, Sonja; Gates, Derek P.; Macromolecules 51 (2018) 2621–; doi:10.1021/acs.macromol.8b00100

data_1552835
_publ_section_title
;
 An Addition--Isomerization Mechanism for the Anionic Polymerization of
 MesP&#x2550;CPh2 and m-XylP&#x2550;CPh2
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2621
_journal_paper_doi               10.1021/acs.macromol.8b00100
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'C41 H37 P'
_chemical_formula_sum            'C41 H37 P'
_chemical_formula_weight         560.67
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.684(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.623(7)
_cell_length_b                   15.369(10)
_cell_length_c                   16.556(10)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.27
_cell_volume                     3134(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
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_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_min         1.829
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0477 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9164.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.42
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.286
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8900
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_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0669P)^2^+1.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7132
_reflns_number_total             8900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00100_si_002.cif
_cod_data_source_block           dg266
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3133(3)
_cod_database_code               1552835
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.038) H1B(0.038) H1C(0.038) H3(0.033) H4(0.034) H5(0.028)
 H8A(0.021) H8B(0.021) H11(0.027) H12(0.034) H13(0.036) H14(0.034) H15(0.028)
 H17(0.026) H18(0.031) H19(0.033) H20(0.033) H21(0.027) H23(0.023) H24(0.027)
 H25(0.029) H26(0.027) H27(0.023) H28A(0.037) H28B(0.037) H28C(0.037) H29(0.02)
 H31(0.026) H32(0.031) H33(0.032) H34(0.03) H35(0.026) H37(0.032) H38(0.039)
 H39(0.039) H40(0.035) H41(0.028)
 Fixed X: H1A(0.9889) H1B(0.8943) H1C(0.8799) H3(1.0539) H4(1.1305) H5(1.1037)
 H8A(0.9383) H8B(0.9786) H11(1.0931) H12(1.2286) H13(1.4121) H14(1.4591)
 H15(1.3234) H17(1.2121) H18(1.1633) H19(0.9811) H20(0.8482) H21(0.8964)
 H23(1.081) H24(1.1344) H25(1.2256) H26(1.2598) H27(1.2047) H28A(0.9017)
 H28B(0.9137) H28C(1.0153) H29(0.7573) H31(0.7301) H32(0.686) H33(0.649)
 H34(0.6533) H35(0.6943) H37(0.5751) H38(0.4442) H39(0.4626) H40(0.6158)
 H41(0.7443)
 Fixed Y: H1A(0.1871) H1B(0.1184) H1C(0.2179) H3(0.0384) H4(-0.0099)
 H5(0.0704) H8A(0.2584) H8B(0.1744) H11(0.1338) H12(0.0452) H13(0.0654)
 H14(0.1779) H15(0.2689) H17(0.3612) H18(0.4301) H19(0.4279) H20(0.3595)
 H21(0.2916) H23(0.4498) H24(0.5485) H25(0.4989) H26(0.349) H27(0.25)
 H28A(0.3446) H28B(0.4302) H28C(0.3665) H29(0.2271) H31(0.0925) H32(0.0055)
 H33(0.0709) H34(0.2233) H35(0.3106) H37(0.2639) H38(0.3706) H39(0.5112)
 H40(0.547) H41(0.4393)
 Fixed Z: H1A(0.8082) H1B(0.7746) H1C(0.7458) H3(0.7427) H4(0.6343) H5(0.5112)
 H8A(0.4608) H8B(0.42) H11(0.3462) H12(0.3131) H13(0.3809) H14(0.4779)
 H15(0.5096) H17(0.3535) H18(0.2246) H19(0.1489) H20(0.2059) H21(0.3364)
 H23(0.4519) H24(0.5617) H25(0.6932) H26(0.7144) H27(0.6058) H28A(0.7359)
 H28B(0.6836) H28C(0.7125) H29(0.6461) H31(0.5776) H32(0.4584) H33(0.3262)
 H34(0.3147) H35(0.434) H37(0.6591) H38(0.6653) H39(0.6163) H40(0.5639)
 H41(0.5531)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.953
_shelx_hkl_checksum              4079
_shelx_res_checksum              11467
_shelxl_version_number           2013-4