Synthesis of Chiral C2-Symmetric Bisferrocenyldiamines. X-ray Crystal Structure of Ru(2)Cl2.2CHCl3 (2 = N1,N2-Bis{(R)-1-[(S)-2-(diphenylphosphino)]ferrocenylethyl}- N1,N2-dimethyl-1,2-ethanediamine)
Jeong-Ho Song; Dong-Jei Cho; Sang-Jin Jeon; Yong-Hoon Kim; Tae-Jeong Kim; Jong Hwa Jeong; Inorganic Chemistry 38 (1999) 893–896; doi:10.1021/ic980433r

data_4321806
_publ_section_title
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 Synthesis of Chiral C2-Symmetric Bisferrocenyldiamines. X-ray Crystal
 Structure of Ru(2)Cl2.2CHCl3 (2 =
 N1,N2-Bis{(R)-1-[(S)-2-(diphenylphosphino)]ferrocenylethyl}-
 N1,N2-dimethyl-1,2-ethanediamine)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              893
_journal_page_last               896
_journal_paper_doi               10.1021/ic980433r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C54 H56 Cl8 Fe2 N2 P2 Ru'
_chemical_formula_weight         1291.32
_chemical_name_systematic
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 ? 
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_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7230(4)
_cell_length_b                   16.5951(6)
_cell_length_c                   27.8526(10)
_cell_measurement_reflns_used    least-squares
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      1.43
_cell_volume                     5418.6(3)
_computing_molecular_graphics    'ORTEP II'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25980
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square rod'
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0417P)^2^+26.7014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                8742
_reflns_number_total             9236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980433r.cif
_cod_data_source_block           C54H56Cl8Fe2N2P2Ru
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+26.7014P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+26.7014P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321806