Monodentate-Bridged Phosphodiester and Sulfate Complexes: Structural Insights into the Biological Activation of Phosphodiesters, Sulfate, and Sulfate Esters
Chuan He; Victoria Gomez; Bernhard Spingler; Stephen J. Lippard; Inorganic Chemistry 39 (2000) 4188–4189; doi:10.1021/ic000391i

data_4321365
_publ_section_title
;
 Monodentate-Bridged Phosphodiester and Sulfate Complexes: Structural
 Insights into the Biological Activation of Phosphodiesters, Sulfate, and
 Sulfate Esters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4188
_journal_page_last               4189
_journal_paper_doi               10.1021/ic000391i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C35 H45 Mn2 N8 O13.5 S2'
_chemical_formula_weight         967.79
_chemical_name_common            (2)4.5H2O.MeOH
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.8550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2851(2)
_cell_length_b                   20.8509(5)
_cell_length_c                   17.2826(4)
_cell_measurement_temperature    188(2)
_cell_volume                     4061.63(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17744
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.801
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                4174
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000391i_3.cif
_cod_data_source_block           (2)4.5H2O.MeOH
_cod_depositor_comments
;
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C35 H45 Mn2 N8 O13.50 S2'
_cod_database_code               4321365