Supramolecular variations on a molecular theme: the structural diversity of phosphazenes (RNH)6P3N3 in the solid state
Bickley, Jamie F.; Bonar-Law, Richard; Lawson, Gavin T.; Richards, Philip I.; Rivals, Frederic; Steiner, Alexander; Zacchini, Stefano; Dalton Transactions  (2003) 1235–; doi:10.1039/b212308h

data_7012599
_publ_section_title
;
 Supramolecular variations on a molecular theme: the structural
 diversity of phosphazenes (RNH)6P3N3 in the solid state
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1235
_journal_paper_doi               10.1039/b212308h
_journal_year                    2003
_chemical_formula_sum            'C52 H68 N9 O P3'
_chemical_formula_weight         928.06
_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                 111.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.828(3)
_cell_length_b                   12.5140(10)
_cell_length_c                   25.588(2)
_cell_measurement_temperature    150(2)
_cell_volume                     10107.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex CCD'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20873
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0608P)^2^+0.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                6905
_reflns_number_total             8915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P5
_cod_original_cell_volume        10107.5(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012599