Zinc calixarene complexes for the ring opening polymerization of cyclic esters.
Walton, Mark J.; Lancaster, Simon J.; Wright, Joseph A.; Elsegood, Mark R. J.; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 43 (2014) 18001–18009; doi:10.1039/c4dt02226b

data_7032812
_publ_section_title
;
 Zinc calixarene complexes for the ring opening polymerization of cyclic
 esters.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18001
_journal_page_last               18009
_journal_paper_doi               10.1039/c4dt02226b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C126 H137 F15 O19 Zn6, 5(C2 H3 N)'
_chemical_formula_sum            'C136 H152 F15 N5 O19 Zn6'
_chemical_formula_weight         2837.84
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.246(6)
_cell_angle_beta                 109.931(8)
_cell_angle_gamma                102.477(7)
_cell_formula_units_Z            2
_cell_length_a                   16.9733(14)
_cell_length_b                   20.4715(17)
_cell_length_c                   21.2759(17)
_cell_measurement_reflns_used    28826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     6749.0(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b10 (Rigaku, 20112)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.720
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3403
_diffrn_reflns_av_unetI/netI     0.4715
_diffrn_reflns_Laue_measured_fraction_full 0.720
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60159
_diffrn_reflns_point_group_measured_fraction_full 0.720
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.499
_diffrn_reflns_theta_min         3.031
_diffrn_source                   'Rotating Anode'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         17582
_refine_ls_number_restraints     1036
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.2687
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5403
_reflns_number_total             17582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02226b2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7032809--7032812.cif.'
_cod_original_cell_volume        6749.0(10)
_cod_database_code               7032812
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3
_shelx_res_checksum              17700