The binuclear dual emitter [Br(CO)3Re(PN)(NP)Re(CO)3Br] (PN): 3-chloro-6-(4-diphenylphosphinyl)butoxypyridazine, a new bridging P,N-bidentate ligand resulting from the ring opening of tetrahydrofuran.
Saldías, Marianela; Manzur, Jorge; Palacios, Rodrigo E.; Gómez, María L; Fuente, Julio De La; Günther, Germán; Pizarro, Nancy; Vega, Andrés; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1567–1576; doi:10.1039/c6dt04158b

data_7041496
_publ_section_title
;
 The binuclear dual emitter [Br(CO)3Re(PN)(NP)Re(CO)3Br] (PN):
 3-chloro-6-(4-diphenylphosphinyl)butoxypyridazine, a new bridging
 P,N-bidentate ligand resulting from the ring opening of tetrahydrofuran.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1567
_journal_page_last               1576
_journal_paper_doi               10.1039/c6dt04158b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '(C46 H40 Br2 Cl2 N4 O8 P2 Re2) (C H Cl3)'
_chemical_formula_sum            'C47 H41 Br2 Cl5 N4 O8 P2 Re2'
_chemical_formula_weight         1561.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.610(2)
_cell_length_b                   16.549(3)
_cell_length_c                   14.945(2)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.02
_cell_measurement_theta_min      2.32
_cell_volume                     3456.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.715
_exptl_absorpt_coefficient_mu    4.937
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_correction_T_min  0.3112
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Sadabs, Bruker'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       plate
_exptl_crystal_F_000             1499
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3733
_reflns_number_total             6779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04158b2.cif
_cod_data_source_block           Saldias_et_al
_cod_depositor_comments
;
      Adding full bibliography for 7041496.cif.

2018-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H82 Br4 Cl10 N8 O16 P4 Re4'
_cod_original_formula_weight         3122.50
_cod_original_formula_units_Z            1
_cod_database_code               7041496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.759
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              43519
_shelx_fab_checksum              41255