[<i>N</i>,<i>N</i>-Bis(diphenylphosphino)propylamine-κ^2^<i>P</i>,<i>P</i>]bromidotricarbonylrhenium(I)
Schutte, Marietjie; Visser, Hendrik G.; Brink, Alice; Acta Crystallographica Section E 65 (2009) m1575–m1576; doi:10.1107/S1600536809047242

data_2224199
_publ_section_title
'[<i>N</i>,<i>N</i>-Bis(diphenylphosphino)propylamine-\k^2^<i>P</i>,<i>P</i>]bromidotricarbonylrhenium(I)'
_journal_coeditor_code           FI2092
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1575
_journal_page_last               m1576
_journal_paper_doi               10.1107/S1600536809047242
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Re Br (C27 H27 N P2) (C O)3]'
_chemical_formula_moiety         'C30 H27 Br N O3 P2 Re'
_chemical_formula_sum            'C30 H27 Br N O3 P2 Re'
_chemical_formula_weight         777.58
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>-Bis(diphenylphosphino)propylamine-
\k^2^<i>P</i>,<i>P</i>]bromidotricarbonylrhenium(I)
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.735(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0120(2)
_cell_length_b                   17.1620(3)
_cell_length_c                   15.2090(2)
_cell_measurement_reflns_used    10593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1450
_cell_measurement_theta_min      2.2035
_cell_volume                     2854.48(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenberg & Putz, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 3 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22483
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.801
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5197
_reflns_number_total             6863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2092.cif
_cod_data_source_block           I
_cod_original_cell_volume        2854.48(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224199
_cod_database_fobs_code          2224199