Cyclotriphosphazene [N3P3(2,2′-dioxybiphenyl)2-(4-pyridinoxy)2] and its halogen bonded complex with 1,4-diiodotetrafluorobenzene
Bertani, Roberta; Ghedini, Elena; Gleria, Mario; Liantonio, Rosalba; Marras, Giovanni; Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Resnati, Giuseppe; CrystEngComm 7 (2005) 511–; doi:10.1039/b507263h

data_7216108
_publ_section_title
;
 Cyclotriphosphazene [N3P3(2,2&#x2032;-dioxybiphenyl)2-(4-pyridinoxy)2]
 and its halogen bonded complex with 1,4-diiodotetrafluorobenzene
;
_journal_issue                   83
_journal_name_full               CrystEngComm
_journal_page_first              511
_journal_paper_doi               10.1039/b507263h
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '2(C34 H24 N5 O6 P3), C Cl4, 2(C6 F4 I2)'
_chemical_formula_sum            'C81 H48 Cl4 F8 I4 N10 O12 P6'
_chemical_formula_weight         2340.51
_chemical_name_systematic
;
(R,S)-2,2-bis-(4-pyridinoxy)-(4,4:6,6)-bis-(2',2''-dioxybiphenyl)cyclotri-
phosphazene 1,4-diiodo-2,3,5,6-tetrafluorobenzene hemi-carbontetrachloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.254(3)
_cell_length_b                   11.6963(12)
_cell_length_c                   31.383(5)
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.61
_cell_volume                     8762(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92, (Altomare et al., 1994)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.454
_diffrn_measured_fraction_theta_max 0.454
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w and \f 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            104489
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         11023
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                9113
_reflns_number_total             11023
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b507263h.txt
_cod_data_source_block           re81lt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (100
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (161
time).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (140
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216108