4,4',4'',4'''-({4'λ^5^,6λ^5^,6'λ^5^-Spiro[dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6,2'-[1,3,5,2,4,6]triazatriphosphinine]-4',4',6',6'-tetrayl}tetrakis(oxy))tetrabenzaldehyde
Hou, Guohui; Zhang, Yumeng; Zhu, Jing; Xiong, Anxian; Wei, Hongliang; Chu, Huijuan; IUCrData 2 (2017) x171712–; doi:10.1107/S2414314617017126

data_1548804
_publ_section_title
;
 4,4',4'',4'''-({4'\l^5^,6\l^5^,6'\l^5^-Spiro[dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6,2'-[1,3,5,2,4,6]triazatriphosphinine]-4',4',6',6'-tetrayl}tetrakis(oxy))tetrabenzaldehyde
;
_journal_coeditor_code           HB4178
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171712
_journal_paper_doi               10.1107/S2414314617017126
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C40 H28 N3 O10 P3'
_chemical_formula_moiety         'C40 H28 N3 O10 P3'
_chemical_formula_sum            'C40 H28 N3 O10 P3'
_chemical_formula_weight         803.56
_chemical_name_systematic
4,4',4'',4'''-({4'\l^5^,6\l^5^,6'\l^5^-Spiro[dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6,2'-[1,3,5,2,4,6]triazatriphosphinine]-4',4',6',6'-tetrayl}tetrakis(oxy))tetrabenzaldehyde
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 125.578(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.3691(16)
_cell_length_b                   10.7492(2)
_cell_length_c                   13.1332(7)
_cell_measurement_reflns_used    5579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5660
_cell_measurement_theta_min      4.1490
_cell_volume                     3716.6(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12837
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.443
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.311
_refine_ls_extinction_coef       0.00127(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+1.5100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2939
_reflns_number_total             3323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4178sup1.cif
_cod_data_source_block           I
_cod_database_code               1548804
_cod_database_fobs_code          1548804