[1,1'-Bis(diphenylphosphino)ferrocene]trichloro(phenylimido)rhenium(V) dichloromethane solvate
Lee, Soon W.; Choi, Nam-Sun; Acta Crystallographica Section C 55 (1999) 2018–2020; doi:10.1107/S0108270199011385

data_2009241
_publ_section_title
;
 [1,1'-Bis(diphenylphosphino)ferrocene]trichloro(phenylimido)rhenium(V)
 dichloromethane solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2018
_journal_page_last               2020
_journal_paper_doi               10.1107/S0108270199011385
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Re(C6 H5 N)  Cl3 (C34 H28 Fe P2 )] , CH2 Cl2'
_chemical_formula_moiety         'C40 H33 Cl3 Fe N P2 Re , CH2 Cl2 '
_chemical_formula_sum            'C41 H35 Cl5 Fe N P2 Re'
_chemical_formula_weight         1022.94
_chemical_name_systematic
' Trichloro(phenylimido)(1,1'-bis(diphenylphosphino)ferrocene)rhenium(V)'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.404(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.093(2)
_cell_length_b                   21.665(4)
_cell_length_c                   16.823(5)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.99
_cell_volume                     3916.0(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7673
_diffrn_reflns_theta_max         25.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.913
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.762
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_method     'SHELXTL (Bruker, 1997)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7284
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0263P)^2^+5.2393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                5538
_reflns_number_total             7284
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            da1088.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_cell_volume        3916.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009241