Molecular architecture via coordination: quasi-octahedral macrocycles of rhodium and iridium bearing a pentamethylcyclopentadienyl group
Suzuki, Hajime; Yamamoto, Yasuhiro; Tajima, Nobuo; Tatsumi, Kazuyuki; Chemical Communications  (2000) 1801–; doi:10.1039/b003416i

data_7110989
_publ_section_title
;
 Molecular architecture via coordination: quasi-octahedral macrocycles of
 rhodium and iridium bearing a pentamethylcyclopentadienyl group
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1801
_journal_paper_doi               10.1039/b003416i
_journal_year                    2000
_chemical_formula_sum            'C78 H98 Cl4 F12 Ir4 N8 O14 S4'
_chemical_formula_weight         2638.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue May  9 12:36:17 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                73.953(2)
_cell_angle_beta                 87.9327(7)
_cell_angle_gamma                81.7369(6)
_cell_formula_units_Z            2
_cell_length_a                   13.1339(9)
_cell_length_b                   16.203(1)
_cell_length_c                   26.309(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5324.7(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device_type  'Rigaku unknown'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.101
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24272
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2564.00
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.12
_refine_diff_density_min         -1.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.197
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.0280
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00051|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                14760
_reflns_number_total             24272
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b003416isup1.cif
_cod_data_source_block           (Cp*IrCl)4(N2C4H4)2(CNC4Me4NC)2-(TfO)4(MeOH)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C78 H98 Cl4 F12 Ir4 N8 O14 S4 '
_cod_database_code               7110989