Tetrametallic Rectangular Box Complexes Assembled from Heteroligated Macrocycles
Chad Mirkin; Aaron M. Brown; Maxim V. Ovchinnikov; Charlotte L. Stern; Chemical Communications  (2006) –; doi:10.1039/b609931a

data_7101504
_publ_section_title
;
Tetrametallic Rectangular Box Complexes Assembled from
Heteroligated Macrocycles
;
_journal_issue                   42
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b609931a
_journal_year                    2006
_chemical_formula_sum            'C162.5 H142 B4 Cl6 F16 N4 O4 P8 Rh4 S4'
_chemical_formula_weight         3562.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.6160(10)
_cell_angle_beta                 75.7640(10)
_cell_angle_gamma                88.2150(10)
_cell_formula_units_Z            2
_cell_length_a                   17.6443(14)
_cell_length_b                   21.5365(17)
_cell_length_c                   24.3009(19)
_cell_measurement_temperature    153(2)
_cell_volume                     8580.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            79001
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3614
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.552
_exptl_crystal_size_min          0.202
_refine_diff_density_max         5.494
_refine_diff_density_min         -2.695
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         39961
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2883
_refine_ls_wR_factor_ref         0.3260
_reflns_number_gt                25179
_reflns_number_total             39961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609931a.txt
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C162.50 H142 B4 Cl6 F16 N4 O4 P8 Rh4 S4'
_cod_database_code               7101504