1-Chloro-1,3,3,5,5-pentaphenoxycyclotriphosphazene: a precursor of functionalized cyclophosphazene derivatives
Sopková-de Oliveira Santos, Jana; Bauchart, Diane; Besset, Celine; Dez, Isabelle; Acta Crystallographica Section C 60 (2004) o751–o753; doi:10.1107/S0108270104018190

data_2014448
_publ_section_title
;
 1-Chloro-1,3,3,5,5-pentaphenoxycyclotriphosphazene: a precursor of
 functionalized cyclophosphazene derivatives
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o751
_journal_page_last               o753
_journal_paper_doi               10.1107/S0108270104018190
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C30 H25 Cl N3 O5 P3'
_chemical_formula_moiety         'C30 H25 Cl N3 O5 P3'
_chemical_formula_sum            'C30 H25 Cl N3 O5 P3'
_chemical_formula_weight         635.89
_chemical_melting_point          341
_chemical_name_systematic
;
1-Chloro-1,3,3,5,5-pentaphenoxycyclotriphosphazene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8044(7)
_cell_length_b                   21.3628(13)
_cell_length_c                   29.2053(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     6117.0(7)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1996)'
_computing_data_reduction        'JANA98 (Pet\<r\'i\<cek & Du\<sek, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17273
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        7.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA98; Pet\<r\'i\<cek & Du\<sek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.518
_exptl_crystal_size_min          0.407
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^+1.4945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                4539
_reflns_number_total             8884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1053.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014448
_cod_database_fobs_code          2014448