Conformational polymorphism in a chiral spiro-<i>cis</i>-<i>ansa</i>-bridged cyclotriphosphazene derivative
Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbi̇şoğlu, Hani̇fe; Kiliç, Adem; Shaw, Robert A.; Acta Crystallographica Section C 58 (2002) o51–o54; doi:10.1107/S010827010101770X

data_2012441
_publ_section_title
;
 Conformational polymorphism in a chiral
 spiro-<i>cis</i>-<i>ansa</i>-bridged cyclotriphosphazene derivative
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o51
_journal_page_last               o54
_journal_paper_doi               10.1107/S010827010101770X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H26 Cl N6 P3'
_chemical_formula_moiety         'C19 H26 Cl N6 P3'
_chemical_formula_sum            'C19 H26 Cl N6 P3'
_chemical_formula_weight         466.82
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.64(3)
_cell_angle_beta                 96.98(3)
_cell_angle_gamma                92.07(3)
_cell_formula_units_Z            2
_cell_length_a                   10.083(2)
_cell_length_b                   12.770(3)
_cell_length_c                   25.816(5)
_cell_measurement_reflns_used    21067
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3279.6(12)
_computing_cell_refinement
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .931
_diffrn_measured_fraction_theta_max .931
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0714
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42350
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    .414
_exptl_absorpt_correction_T_max  .9796
_exptl_absorpt_correction_T_min  .9293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .1150
_refine_ls_R_factor_gt           .0594
_refine_ls_shift/su_max          .081
_refine_ls_shift/su_mean         .044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.3311P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1375
_refine_ls_wR_factor_ref         .1583
_reflns_number_gt                8616
_reflns_number_total             14040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1540.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        3279.5(11)
_cod_database_code               2012441
_cod_database_fobs_code          2012441