Heterometallic complexes involving iron(ii) and rhenium(vii) centers connected by μ-oxido bridges
Gonçalves, Isabel S.; Lopes, André D.; Amarante, Tatiana R.; Paz, Filipe A. Almeida; Silva, Nuno J. O.; Pillinger, Martyn; Gago, Sandra; Palacio, Fernando; Kühn, Fritz E.; Romão, Carlos C.; Dalton Transactions  (2009) 10199–10207; doi:10.1039/b913687h

data_7002854
_publ_section_title
;
 Heterometallic complexes involving iron(ii) and rhenium(vii) centers
 connected by \m-oxido bridges
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10199
_journal_page_last               10207
_journal_paper_doi               10.1039/b913687h
_journal_year                    2009
_chemical_formula_moiety         'C32 H20 Fe5 N4 O16 Re2'
_chemical_formula_sum            'C32 H20 Fe5 N4 O16 Re2'
_chemical_formula_weight         1368.17
_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_date             '20 June 2008'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.606(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.235(4)
_cell_length_b                   11.833(4)
_cell_length_c                   14.492(5)
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.95
_cell_measurement_theta_min      2.44
_cell_volume                     2020.8(12)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_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    0.0270
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78359
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    7.783
_exptl_absorpt_correction_T_max  0.4088
_exptl_absorpt_correction_T_min  0.3051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.468
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         9700
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0242P)^2^+4.8353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                7837
_reflns_number_total             9700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b913687h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        2020.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7002854