<i>trans</i>-Dichloro(<i>meso</i>-2,3,7,11,12-pentamethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-κ^4^<i>N</i>^3,7,11,17^)rhodium(III) hexafluorophosphate
Blake, Alexander J.; Hyde, Timothy I.; Schröder, Martin; Acta Crystallographica Section E 57 (2001) m459–m461; doi:10.1107/S1600536801014568

data_2200708
_publ_section_title
;<i>trans</i>-Dichloro(<i>meso</i>-2,3,7,11,12-pentamethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-\k^4^<i>N</i>^3,7,11,17^)rhodium(III)
 hexafluorophosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m459
_journal_page_last               m461
_journal_paper_doi               10.1107/S1600536801014568
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh Cl2 (C18 H32 N4)] P F6'
_chemical_formula_moiety         'C18 H32 Cl2 N4 Rh 1+, P F6 1-'
_chemical_formula_sum            'C18 H32 Cl2 F6 N4 P Rh'
_chemical_formula_weight         623.26
_chemical_name_systematic
;
trans-Dichloro(meso-2,3,7,11,12-pentamethyl-3,7,11,17-tetra-
azabicyclo[11.3.1]heptadeca-1(17),13,15-triene-\k^4^N^3,7,11,17^)rhodium(III)
hexafluorphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                74.22(5)
_cell_angle_beta                 86.26(5)
_cell_angle_gamma                84.67(5)
_cell_formula_units_Z            2
_cell_length_a                   7.949(5)
_cell_length_b                   11.067(5)
_cell_length_c                   14.116(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1188.8(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADABS (Gould & Smith, 1986)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  .00
_diffrn_reflns_av_sigmaI/netI    .00
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3098
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  .898
_exptl_absorpt_correction_T_min  .448
_exptl_absorpt_correction_type   '\y scans; refdelf'
_exptl_absorpt_process_details   '(North et al., 1968; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      .979
_refine_ls_R_factor_all          .0934
_refine_ls_R_factor_gt           .0649
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.149P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1820
_reflns_number_gt                2378
_reflns_number_total             3098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6068.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1188.7(10)
_cod_database_code               2200708
_cod_database_fobs_code          2200708