A novel ligand family based on bulky metallocalix[4 and 8]arene substituentsFirst presented at the 221st ACS National Meeting, San Diego, 1‒5th April 2001.
Gibson, Vernon C.; Redshaw, Carl; Elsegood, Mark R. J.; New Journal of Chemistry 26 (2002) 16–; doi:10.1039/b108088c

data_7050707
_publ_section_title
;
 A novel ligand family based on bulky metallocalix[4 and 8]arene
 substituentsFirst presented at the 221st ACS National Meeting, San
 Diego, 1--5th April 2001.
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16
_journal_paper_doi               10.1039/b108088c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C70 H78 Mo N6 O4'
_chemical_formula_weight         1163.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.146(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.142(2)
_cell_length_b                   21.946(3)
_cell_length_c                   20.008(3)
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.68
_cell_volume                     6209.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6923
_diffrn_reflns_av_R_equivalents  0.1887
_diffrn_reflns_av_sigmaI/netI    0.2545
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29388
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10529
_refine_ls_number_restraints     1264
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.0926
_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^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2341
_reflns_number_gt                5448
_reflns_number_total             10529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b108088c.txt
_cod_data_source_block           1
_cod_original_cell_volume        6209.5(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050707