Calix[4]arene-supported rare earth octahedra
Sergio Sanz; Ruaraidh D. McIntosh; Christine M. Beavers; Simon J. Teat; Marco Evangelisti; Euan K. Brechin; Scott J. Dalgarno; Chem.Commun. 48 (2012) 1449–; doi:10.1039/c1cc14603c

data_7107268
_publ_section_title
;
 Calix[4]arene-supported rare earth octahedra
;
_journal_name_full               Chem.Commun.
_journal_page_first              1449
_journal_paper_doi               10.1039/c1cc14603c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C120 H177.82 Cl0.68 N10.5 O26.82 Tb6'
_chemical_formula_weight         3174.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 129.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.0676(7)
_cell_length_b                   27.8648(8)
_cell_length_c                   15.1771(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.89
_cell_measurement_theta_min      2.68
_cell_volume                     7573.5(5)
_computing_cell_refinement       'Bruker SAINT v7.68a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.68a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            130205
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         36.74
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3175
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       ,
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         14527
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0484
_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^)+(0.1070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                10969
_reflns_number_total             14527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc14603c.txt
_cod_data_source_block           twin4
_cod_original_cell_volume        7573.5(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C120 H177.82 Cl0.68 N10.50 O26.82 Tb6'
_cod_database_code               7107268