Tricarbonylchlorido{<i>N</i>-[2-(diphenylphosphino)benzylidene]benzylamine-κ^2^<i>N</i>,<i>P</i>}rhenium(I) dichloromethane solvate
Uwe Monkowius; Manfred Zabel; Acta Crystallographica Section E 64 (2008) m313–m313; doi:10.1107/S160053680706802X

data_2217705
_publ_section_title
;Tricarbonylchlorido{<i>N</i>-[2-(diphenylphosphino)benzylidene]benzylamine-\k^2^<i>N</i>,<i>P</i>}rhenium(I)
 dichloromethane solvate
;
_journal_coeditor_code           ZL2094
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m313
_journal_page_last               m313
_journal_paper_doi               10.1107/S160053680706802X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Re Cl (C26 H22 N P) (C O)3], C H2 Cl2'
_chemical_formula_moiety         'C29 H22 Cl N O3 P Re, C H2 Cl2'
_chemical_formula_sum            'C30 H24 Cl3 N O3 P Re'
_chemical_formula_weight         770.03
_chemical_name_systematic
;
Tricarbonylchlorido{N-[2-(diphenylphosphino)benzylidene]benzylamine-
\k^2^N,P}rhenium(I) dichloromethane solvate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.820(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1971(12)
_cell_length_b                   9.1981(6)
_cell_length_c                   20.7977(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.57
_cell_volume                     2995.4(4)
_computing_cell_refinement       '<i>IPDS</i> (Stoe & Cie, 1998)'
_computing_data_collection       '<i>IPDS</i> (Stoe & Cie, 1998)'
_computing_data_reduction        '<i>IPDS</i> (Stoe & Cie, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27893
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.6119
_exptl_absorpt_correction_T_min  0.4307
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'from crystal shape (<i>IPDS</i>; Stoe & Cie, 1998)'
_exptl_crystal_colour            'faint yellow translucent'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                4647
_reflns_number_total             5789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217705
_cod_database_fobs_code          2217705