Synthesis of new bis(acyl)phosphane oxide photoinitiators for the surface functionalization of cellulose nanocrystals.
Wang, Jieping; Siqueira, Gilberto; Müller, Georgina; Rentsch, Daniel; Huch, Anja; Tingaut, Philippe; Levalois-Grützmacher, Joëlle; Grützmacher, Hansjörg; Chemical communications (Cambridge, England) 52 (2016) 2823–2826; doi:10.1039/c5cc09760f

data_7118382
_publ_section_title
;
 Synthesis of new bis(acyl)phosphane oxide photoinitiators for the surface
 functionalization of cellulose nanocrystals.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2823
_journal_page_last               2826
_journal_paper_doi               10.1039/c5cc09760f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C23 H26 N O3 P'
_chemical_formula_sum            'C23 H26 N O3 P'
_chemical_formula_weight         395.42
_chemical_melting_point          399
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-20 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                111.0320(10)
_cell_angle_beta                 94.2790(10)
_cell_angle_gamma                105.8600(10)
_cell_formula_units_Z            2
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_cell_length_b                   11.3201(2)
_cell_length_c                   12.0032(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.49
_cell_volume                     1038.96(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14714
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular blocks'
_exptl_crystal_F_000             420
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/hexanes'
_exptl_crystal_size_max          0.19
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.394
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_refine_ls_number_reflns         3962
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0556
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.0680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3060
_reflns_number_total             3962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09760f2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118382.cif.
;
_cod_original_cell_volume        1038.96(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7118382