Poly(p-phenylenediethynylene phosphine)s and Related π-Conjugated Phosphine–Diyne Polymers: Synthesis, Characterization and Photophysical Properties
Rawe, Benjamin W.; Scott, Michael R.; Brown, Christopher M.; MacKenzie, Harvey K.; Gates, Derek P.; Macromolecules 50 (2017) 8916–; doi:10.1021/acs.macromol.7b01933

data_1547904
_publ_section_title
;
 Poly(p-phenylenediethynylene phosphine)s and Related \p-Conjugated
 Phosphine--Diyne Polymers: Synthesis, Characterization and Photophysical
 Properties
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              8916
_journal_paper_doi               10.1021/acs.macromol.7b01933
_journal_volume                  50
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H15 O P'
_chemical_formula_sum            'C26 H15 O P'
_chemical_formula_weight         374.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2017-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2917(18)
_cell_length_b                   7.5342(10)
_cell_length_c                   19.659(3)
_cell_measurement_reflns_used    8941
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.90
_cell_volume                     1968.7(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.9718
_diffrn_measured_fraction_theta_max 0.9685
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22859
_diffrn_reflns_theta_full        30.6100
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9215.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.2630
_exptl_crystal_description       square
_exptl_crystal_F_000             776.7332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6129
_refine_diff_density_min         -0.2341
_refine_diff_density_rms         0.0540
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.44(12)
_refine_ls_d_res_high            0.6979
_refine_ls_d_res_low             9.8297
_refine_ls_goodness_of_fit_ref   1.0391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0391
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.3471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.946
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              27
_reflns_limit_l_min              -28
_reflns_number_gt                5440
_reflns_number_total             5868
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ma7b01933_si_002.cif
_cod_data_source_block           dg435ort_b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1547902--1547904.cif.
;
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               1547904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C18(H18), C17(H17),
 C15(H15), C14(H14), C8(H8), C7(H7), C5(H5), C4(H4)
2.b :
 C10(H10), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'