Luminescent materials containing multiple benzoxaphosphole units
Shanshan Wu; Arnold L. Rheingold; John D. Protasiewicz; Chem.Commun. 50 (2014) 11036–; doi:10.1039/C4cc05259E

data_7115631
_publ_section_title
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 Luminescent materials containing multiple benzoxaphosphole units
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_journal_name_full               Chem.Commun.
_journal_page_first              11036
_journal_paper_doi               10.1039/C4cc05259E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C42 H58 O2 P2'
_chemical_formula_weight         656.82
_chemical_name_systematic
; 
 ? 
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_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
_cell_angle_alpha                100.773(2)
_cell_angle_beta                 101.934(2)
_cell_angle_gamma                107.345(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5471(4)
_cell_length_b                   10.5962(6)
_cell_length_c                   14.3323(9)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.88
_cell_volume                     895.07(10)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11737
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_platon_squeeze_details
; 
 SQUEEZE (PLATON, A. Spek) was used to treat diffuse solvent 
 contributions.  Total electron count found = 37/unit cell.  Calculated for
 1 hexane (the re'xtal solvent) = 50/unit cell.  The intensive
 properties (density, F(000), etc.) reflect these contributions.  
;
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0352
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3184
_reflns_number_total             3677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05259e2.cif
_cod_data_source_block           pro35
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'tTriclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        895.07(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115631