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_7110991
_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            'C27 H38 Cl2 F6 N2 O7 Rh2 S2'
_chemical_formula_weight         957.43
_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                 108.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.245(7)
_cell_length_b                   20.417(6)
_cell_length_c                   14.419(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3702(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 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_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  0.046
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        1.09
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6485
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.2727
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                4132
_reflns_number_total             6496
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b003416isup1.cif
_cod_data_source_block           afc5s.xtl_master_file
_cod_original_cell_volume        3701(1)
_cod_original_formula_sum        'C27 H38 Cl2 F6 N2 O7 S2 Rh2 '
_cod_database_code               7110991