[Re2(µ-1,2,4-triazolate)2(µ-OH)(CO)6]−: a novel metalloligand for the construction of flexible porous coordination networks
Barea, Elisa; Rodríguez-Diéguez, Antonio; Navarro, Jorge A. R.; D′Alfonso, Giuseppe; Sironi, Angelo; Dalton Transactions  (2008) 1825–1827; doi:10.1039/b800591e

data_7003852
_publ_section_title
;
 [Re2(&#x00B5;-1,2,4-triazolate)2(&#x00B5;-OH)(CO)6]&#x2212;: a novel
 metalloligand for the construction of flexible porous coordination
 networks
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1825
_journal_page_last               1827
_journal_paper_doi               10.1039/b800591e
_journal_year                    2008
_chemical_formula_sum            'C19 H29 N7 O8 Re2'
_chemical_formula_weight         855.89
_chemical_name_systematic
;
?
;
_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_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                 103.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.152(2)
_cell_length_b                   12.204(2)
_cell_length_c                   19.056(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2745.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32200
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    8.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0430P)^2^+2.7588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                5885
_reflns_number_total             7155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800591e.txt
_cod_data_source_block
'[Et4N][Re2(mu-1,2,4-triazolate-kN1:kN2)2(mu-OH)(CO)6].CH3OH'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        2745.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003852