Ansa versus Spiro Substitution of Cyclophosphazenes: Is Fluorination Essential for Ansa to Spiro Transformation of Cyclophosphazenes?
K. Muralidharan; P. Venugopalan; Anil J. Elias; Inorganic Chemistry 42 (2003) 3176–3182; doi:10.1021/ic034119v

data_4313667
_publ_section_title
;
 Ansa versus Spiro Substitution of Cyclophosphazenes: Is Fluorination
 Essential for Ansa to Spiro Transformation of Cyclophosphazenes?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3176
_journal_page_last               3182
_journal_paper_doi               10.1021/ic034119v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H15 Cl4 Fe N3 O2 P4 S'
_chemical_formula_weight         598.87
_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                98.490(10)
_cell_angle_beta                 97.270(10)
_cell_angle_gamma                95.890(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4270(10)
_cell_length_b                   9.6100(10)
_cell_length_c                   14.2010(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1119.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3788
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.546
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.9458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3273
_reflns_number_total             3501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034119vrom20030203_123527_1.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1119.64(19)
_cod_database_code               4313667