Synthesis, crystal structure and magnetic properties of the Re(ii) complexes NBu4[Re(NO)Br4(L)] (L = pyridine and diazine type ligands).
Pacheco, Mario; Cuevas, Alicia; González-Platas, Javier; Faccio, Ricardo; Lloret, Francesc; Julve, Miguel; Kremer, Carlos; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15361–15371; doi:10.1039/c3dt51699g

data_7023650
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of the Re(ii)
 complexes NBu4[Re(NO)Br4(L)] (L = pyridine and diazine type ligands).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15361
_journal_page_last               15371
_journal_paper_doi               10.1039/c3dt51699g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C16 H36 N, C5 H5 Br4 N2 O Re'
_chemical_formula_sum            'C21 H41 Br4 N3 O Re'
_chemical_formula_weight         857.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.111(9)
_cell_angle_beta                 91.754(9)
_cell_angle_gamma                110.671(9)
_cell_formula_units_Z            2
_cell_length_a                   8.894(2)
_cell_length_b                   10.831(3)
_cell_length_c                   16.488(5)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.87
_cell_volume                     1473.6(7)
_computing_cell_refinement       'Bruker XSCANS (Bruker, 1996)'
_computing_data_collection       'Bruker XSCANS (Bruker, 1996)'
_computing_data_reduction        'Bruker XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0446
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14762
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_min         2.241
_diffrn_standards_decay_%        -10.1
_exptl_absorpt_coefficient_mu    9.563
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0286P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4017
_reflns_number_total             5245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51699g.txt
_cod_data_source_block           pyc
_cod_database_code               7023650
_shelxl_version_number           2012-9
_shelx_res_checksum              31802
_shelx_hkl_checksum              2620