<i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde-κ^2^<i>O</i>,<i>P</i>]rhenium(I)
Apostolidis, Christos; Ahlmann, Martin; Walter, Olaf; Acta Crystallographica Section E 68 (2012) m1201–; doi:10.1107/S1600536812035957

data_2236678
_publ_section_title
;
 <i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde-\k^2^<i>O</i>,<i>P</i>]rhenium(I)
;
_journal_coeditor_code           VN2046
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1201
_journal_paper_doi               10.1107/S1600536812035957
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Re Br (C13 H19 O P) (CO)3]'
_chemical_formula_moiety         'C16 H19 Br O4 P Re'
_chemical_formula_sum            'C16 H19 Br O4 P Re'
_chemical_formula_weight         572.39
_chemical_name_systematic
;
<i>fac</i>-Bromidotricarbonyl[2-(diisopropylphosphanyl)benzaldehyde-
\k^2^<i>O</i>,<i>P</i>]rhenium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.750(2)
_cell_length_b                   15.194(3)
_cell_length_c                   13.699(3)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.26
_cell_volume                     1826.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18487
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    8.944
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.630585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.511
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.9870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                4095
_reflns_number_total             4436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2236678
_cod_database_fobs_code          2236678