Coordination Chemistry of the Water-Soluble Ligand TPPTP and Formation of a [Mo(CO)5(m-TPPTP)] Monolayer on an Alumina Surface
Brandy A. Harper; D. Andrew Knight; Clifford George; Susan L. Brandow; Walter J. Dressick; Charles S. Dalcey; Terence L. Schull; Inorganic Chemistry 42 (2003) 516–524; doi:10.1021/ic025862a

data_4312951
_publ_section_title
;
 Coordination Chemistry of the Water-Soluble Ligand TPPTP and Formation of
 a [Mo(CO)5(m-TPPTP)] Monolayer on an Alumina Surface
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              516
_journal_page_last               524
_journal_paper_doi               10.1021/ic025862a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H16 O11 P4'
_chemical_formula_weight         532.19
_chemical_name_systematic
;

  ?

;
_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                94.177(6)
_cell_angle_beta                 105.885(6)
_cell_angle_gamma                108.784(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3501(6)
_cell_length_b                   10.1907(6)
_cell_length_c                   14.6529(14)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.19
_cell_volume                     1117.50(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3123
_diffrn_reflns_theta_full        57.49
_diffrn_reflns_theta_max         57.49
_diffrn_reflns_theta_min         3.19
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  0.8126
_exptl_absorpt_correction_T_min  0.3840
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0730P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2641
_reflns_number_total             2884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025862a-2_s2.cif
_cod_data_source_block           mtpptp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1117.50(15)
_cod_database_code               4312951