A Planar Water Tetramer with Tetrahedrally Coordinated Water Embedded in a Hydrogen Bonding Network of [Tc4(CO)12-(μ3-OH)4.4H2O]
Maaz Zuhayra; Willm Uwe Kampen; Eberhard Henze; Zsolt Soti; Laslo Zsolnai; Gottfried Huttner; Franz Oberdorfer; Journal of the American Chemical Society 128 (2006) 424–425; doi:10.1021/ja057142j

data_4110373
_publ_section_title
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 A Planar Water Tetramer with Tetrahedrally Coordinated Water Embedded in
 a Hydrogen Bonding Network of [Tc4(CO)12-(\m3-OH)4.4H2O]
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              424
_journal_page_last               425
_journal_paper_doi               10.1021/ja057142j
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C3 H3 O5 Tc'
_chemical_formula_weight         217.05
_chemical_name_systematic
;
 ?
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_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.772(3)
_cell_length_b                   11.772(3)
_cell_length_c                   9.062(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1255.8(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            883
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.242
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_F_000             832
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_obs          0.0244
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0601
_refine_ls_wR_factor_obs         0.0599
_reflns_number_observed          786
_reflns_number_total             802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja057142jsi20051030_105538.cif
_cod_data_source_block           zute
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4110373