<i>trans</i>-Dichloro(1,5,9,13-tetramethyl-1,5,9,13-tetrazacyclohexadecane-κ^4^<i>N</i>)ruthenium(III) triiodide
Zeng, Xi-Rui; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Zuo, Jing-Lin; You, Xiao-Zeng; Acta Crystallographica Section C 56 (2000) 941–942; doi:10.1107/S0108270100007460

data_2011288
_publ_section_title
;<i>trans</i>-Dichloro(1,5,9,13-tetramethyl-1,5,9,13-tetrazacyclohexadecane-\k^4^<i>N</i>)ruthenium(III)
 triiodide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              941
_journal_page_last               942
_journal_paper_doi               10.1107/S0108270100007460
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[RuCl2 (C16 H36 N4 )]I3 '
_chemical_formula_moiety         'C16 H36 Cl2  N4 Ru + , I3 -'
_chemical_formula_sum            'C16 H36 Cl2 I3 N4 Ru'
_chemical_formula_weight         837.16
_chemical_name_systematic
;
Trans-dichloro (1, 5, 9, 13-tetramethyl-1, 5, 9, 13-tetrazacyclohexadecane)
Ruthenium(III)triiodide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.71980(10)
_cell_length_b                   20.4639(3)
_cell_length_c                   15.9112(2)
_cell_measurement_reflns_used    6317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.62
_cell_volume                     2513.61(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0522
_diffrn_reflns_av_sigmaI/netI    .0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18757
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.531
_exptl_absorpt_correction_T_max  .530
_exptl_absorpt_correction_T_min  .462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.963
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          .0525
_refine_ls_R_factor_gt           .0392
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^+6.6027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0867
_reflns_number_gt                2682
_reflns_number_total             3199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1397.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2011288
_cod_database_fobs_code          2011288