Synthesis and structural characterization of complexes of a DO3A-conjugated triphenylphosphonium cation with diagnostically important metal ions.
Yang, Chang-Tong; Li, Yongxin; Liu, Shuang; Inorganic chemistry 46 (2007) 8988–8997; doi:10.1021/ic7010452

data_4339553
_publ_section_title
;
 Synthesis and structural characterization of complexes of a
 DO3A-conjugated triphenylphosphonium cation with diagnostically important
 metal ions.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8988
_journal_page_last               8997
_journal_paper_doi               10.1021/ic7010452
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C40 H45 Mn1 N4 O6 P1,4(H2 O1),C1 H4 O1'
_chemical_formula_sum            'C41 H57 Mn N4 O11 P'
_chemical_formula_weight         867.84
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.841(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8899(9)
_cell_length_b                   19.1761(10)
_cell_length_c                   17.1960(13)
_cell_measurement_reflns_used    26583
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4127.1(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (SIR2004, Burla et al., 2005)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.7863
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.146
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26583
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_type   'multi-scan (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.46
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1138P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.161
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                4670
_reflns_number_total             6443
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic7010452-file004.cif
_cod_data_source_block           MNDPT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4127.0(5)
_cod_original_formula_sum        'C41 H57 Mn1 N4 O11 P1'
_cod_database_code               4339553