The stereospecific synthesis of Λ-α-{dipyrido[3,2-a:2'3'-c](6,7,8,9-tetrahydro)phenazine[N,N'-di(2-picolyl)-2,5-dimethyl-2S,5S-diaminocyclohexane]ruthenium(ii)} and related β-isomers
Aldrich-Wright, Janice R.; Fenton, Ronald F.; Greguric, Ivan D.; Hambley, Trevor W.; Williams, Peter A.; Journal of the Chemical Society, Dalton Transactions  (2002) 4666–; doi:10.1039/b208369h

data_7012180
_publ_section_title
;
 The stereospecific synthesis of
 \L-\a-{dipyrido[3,2-a:2'3'-c](6,7,8,9-tetrahydro)phenazine[N,N'-di(2-picolyl)-2,5-dimethyl-2S,5S-diaminocyclohexane]ruthenium(ii)}
 and related \b-isomers
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4666
_journal_paper_doi               10.1039/b208369h
_journal_year                    2002
_chemical_formula_sum            'C38 H42 Cl2 N8 O8.5 Ru'
_chemical_formula_weight         918.78
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_date             1998-03-09
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1270
_cell_length_b                   22.9762
_cell_length_c                   25.5610
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     8884.006
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_orient_matrix_UB_11      0.05893
_diffrn_orient_matrix_UB_12      -0.00640
_diffrn_orient_matrix_UB_13      0.01679
_diffrn_orient_matrix_UB_21      0.02188
_diffrn_orient_matrix_UB_22      -0.01895
_diffrn_orient_matrix_UB_23      -0.03276
_diffrn_orient_matrix_UB_31      0.02047
_diffrn_orient_matrix_UB_32      0.03865
_diffrn_orient_matrix_UB_33      -0.01324
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4279
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2696.00
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.839
_refine_ls_goodness_of_fit_obs   2.839
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     520
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         0.1616
_refine_ls_shift/esd_mean        0.0844
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0586
_refine_ls_wR_factor_obs         0.0586
_reflns_number_observed          3313
_reflns_number_total             4279
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b208369h.txt
_cod_data_source_block           TWH301
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8884.0059
_cod_original_sg_symbol_H-M      'C 2 2 21   '
_cod_database_code               7012180