Shaping the Cavity of the Macrocyclic Ligand in Metallocalix[4]arenes: The Role of the Ligand Sphere
Udo Radius; Inorganic Chemistry 40 (2001) 6637–6642; doi:10.1021/ic010482v

data_4320691
_publ_author_name                'Udo Radius'
_publ_contact_author
;
  Udo Radius
  Institut f\"ur Anorganische Chemie der Universit\"at
  Engesserstrasse, Geb\"aude 30.45
  D-76128 Karlsruhe
  Deutschland
;
_publ_contact_author_email       uradius@achibm6.chemie.uni_karlsruhe.de
_publ_contact_author_fax         'Int + 721 661921'
_publ_contact_author_phone       'Int + 721 608 2855'
_publ_section_title
;
 Shaping the Cavity of the Macrocyclic Ligand in Metallocalix[4]arenes:
 The Role of the Ligand Sphere
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6637
_journal_page_last               6642
_journal_paper_doi               10.1021/ic010482v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C52 H73 Mo O7.5'
_chemical_formula_weight         914.04
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.433(3)
_cell_length_b                   16.348(3)
_cell_length_c                   24.774(5)
_cell_measurement_temperature    203(2)
_cell_volume                     4971.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10960
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+9.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                8078
_reflns_number_total             9859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010482v_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+9.4087P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+9.4087P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4971.6(17)
_cod_original_formula_sum        'C52 H73 Mo O7.50'
_cod_database_code               4320691