Water-soluble cyclodiphosphazanes: synthesis, gold(i) metal complexes and their in vitro antitumor studies
Suresh, D.; Balakrishna, Maravanji S.; Rathinasamy, Krishnan; Panda, Dulal; Mobin, Shaikh M.; Dalton Transactions  (2008) 2812–2814; doi:10.1039/b804026p

data_7004198
_publ_section_title
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 Water-soluble cyclodiphosphazanes: synthesis, gold(i) metal complexes
 and their in vitro antitumor studies
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2812
_journal_page_last               2814
_journal_paper_doi               10.1039/b804026p
_journal_year                    2008
_chemical_formula_sum            'C17 H41 I N4 P2'
_chemical_formula_weight         490.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.090(3)
_cell_length_b                   25.9449(18)
_cell_length_c                   27.452(3)
_cell_measurement_reflns_used    16145
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2703
_cell_measurement_theta_min      2.9777
_cell_volume                     10035(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0596
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.33
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.649
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                5439
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804026p.txt
_cod_data_source_block           msb026
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        10036(3)
_cod_database_code               7004198