Site-selective and stepwise complexation of two M(cod)+ (M = Rh, Ir) fragments with calix[4]arene.
Ishii, Youichi; Onaka, Ken-ichi; Hirakawa, Hidehiko; Shiramizu, Kohei; Chemical communications (Cambridge, England)  (2002) 1150–1151; doi:10.1039/b201992m

data_7125552
_publ_section_title
;
 Site-selective and stepwise complexation of two M(cod)+ (M = Rh, Ir)
 fragments with calix[4]arene.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1150
_journal_page_last               1151
_journal_paper_doi               10.1039/b201992m
_journal_year                    2002
_chemical_formula_sum            'C45 H48 Cl2 O4 Rh2'
_chemical_formula_weight         929.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Nov  2 15:02:59 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.800(3)
_cell_length_b                   19.972(3)
_cell_length_c                   22.563(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.9
_cell_volume                     3894.5(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9507
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            lightbrownXDIM
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       XDIM
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.70
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5537
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                5537
_reflns_number_total             8941
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b201992m.txt
_cod_data_source_block
'[{(cod)Rh}2(h6:h2-L1H2)]$Ba$(JH2Cl2(3a$Ba$(JH2Cl2)'
_cod_original_cell_volume        3894(1)
_cod_original_formula_sum        'C45 H48 Cl2 O4 Rh2 '
_cod_database_code               7125552