Targeting divalent metal cations with Re(i) tetrazolato complexes.
Fiorini, Valentina; Ranieri, Anna Maria; Muzzioli, Sara; Magee, Karen D. M.; Zacchini, Stefano; Akabar, Nurshadrina; Stefan, Alessandra; Ogden, Mark I.; Massi, Massimiliano; Stagni, Stefano; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20597–20608; doi:10.1039/c5dt03690a

data_7037029
_publ_section_title
;
 Targeting divalent metal cations with Re(i) tetrazolato complexes.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20597
_journal_page_last               20608
_journal_paper_doi               10.1039/c5dt03690a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C63 H60 B Cu F4 N7 O6 P2 Re'
_chemical_formula_weight         1409.67
_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
_audit_update_record
;
2015-10-19 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.596(3)
_cell_angle_beta                 89.985(3)
_cell_angle_gamma                79.009(3)
_cell_formula_units_Z            2
_cell_length_a                   13.358(3)
_cell_length_b                   13.894(3)
_cell_length_c                   17.428(4)
_cell_measurement_reflns_used    6445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6325
_cell_measurement_theta_min      2.5755
_cell_volume                     3041.1(12)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0564
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23738
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1459 (selected reflections only, before parameter refinement)
 R(int) =  0.0405 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.199
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10638
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0724P)^2^+26.6784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                8646
_reflns_number_total             10638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03690a2.cif
_cod_data_source_block           Rebipyptzcu
_cod_depositor_comments
'Adding full bibliography for 7037026--7037030.cif.'
_cod_original_cell_volume        3041.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037029