1,3,5,7,11-Pentaaza-2,4,6-triphospha spiro[5.5] undeca-1,3,5-triene- (1,4-butanediyl)bis[2,2,4,4-tetrapyrrollidine]
Yenilmez-Ciftci, Gonul; Shaw, Robert A.; Mayer, Thomas A.; Kilic, A.; Hursthouse, Michael B.; Davies, David B.; Coles, Simon J.; Crystal Structure Report Archive  (2004) 105–; doi:

data_1519593
_publ_section_title
;
 1,3,5,7,11-Pentaaza-2,4,6-triphospha spiro[5.5] undeca-1,3,5-triene-
 (1,4-butanediyl)bis[2,2,4,4-tetrapyrrollidine]
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              105
_journal_year                    2004
_chemical_formula_moiety         C42H54N18P6
_chemical_formula_sum            'C42 H54 N18 P6'
_chemical_formula_weight         996.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.599(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.586(10)
_cell_length_b                   9.660(2)
_cell_length_c                   18.449(5)
_cell_measurement_reflns_used    38071
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.91
_cell_volume                     5433(3)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.536
_diffrn_measured_fraction_theta_max 0.536
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '6 cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius KappaCCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_sigmaI/netI    0.2151
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11422
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     1323
_refine_ls_restrained_S_all      3.244
_refine_ls_R_factor_all          0.2750
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+22.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.3149
_reflns_number_gt                2341
_reflns_number_total             5717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-142.cif
_cod_data_source_block           03src0086
_cod_depositor_comments
;
Citation :
Yenilmez-Ciftci, Gonul and Shaw, Robert A and Mayer, Thomas A. and 
Kilic, A. and Hursthouse, Michael B. and Davies, David B. and 
Coles, Simon J. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/142)

More at:
http://ecrystals.chem.soton.ac.uk/105/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519593