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_7110990
_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_moiety         'C30 H38 Cl4 Ir2 N2 '
_chemical_formula_sum            'C30 H38 Cl4 Ir2 N2'
_chemical_formula_weight         952.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.69(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.54(1)
_cell_length_b                   16.571(7)
_cell_length_c                   12.800(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300.2
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.1
_cell_volume                     1591(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.738
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2798
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0205
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1629
_reflns_number_total             2802
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b003416isup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1590(2)
_cod_original_formula_sum        'C30 H38 Cl4 Ir2 N2 '
_cod_database_code               7110990