Macrocyclic Dizinc(II) Alkyl and Alkoxide Complexes: Reversible CO2 Uptake and Polymerization Catalysis Testing.
Romain, Charles; Bennington, Michael S.; White, Andrew J. P.; Williams, Charlotte K.; Brooker, Sally; Inorganic chemistry 54 (2015) 11842–11851; doi:10.1021/acs.inorgchem.5b02038

data_4346732
_publ_section_title
;
 Macrocyclic Dizinc(II) Alkyl and Alkoxide Complexes: Reversible CO2
 Uptake and Polymerization Catalysis Testing.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11842
_journal_page_last               11851
_journal_paper_doi               10.1021/acs.inorgchem.5b02038
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C36 H38 N6 Zn2, C6 H6'
_chemical_formula_sum            'C42 H44 N6 Zn2'
_chemical_formula_weight         763.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_cell_angle_alpha                95.001(3)
_cell_angle_beta                 104.463(3)
_cell_angle_gamma                93.974(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8554(4)
_cell_length_b                   11.4026(5)
_cell_length_c                   15.3400(6)
_cell_measurement_reflns_used    4846
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.7350
_cell_measurement_theta_min      2.9570
_cell_volume                     1823.43(13)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10877
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.818
_diffrn_reflns_theta_min         2.993
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       blocks
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0547P)^2^+0.3262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6014
_reflns_number_total             6959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02038_si_003.cif
_cod_data_source_block           1
_cod_database_code               4346732
_shelxl_version_number           2013-4