Turning on ROP activity in a bimetallic Co/Zn complex supported by a [2+2] Schiff-base macrocycle
Wang, Kuiyuan; Prior, Timothy J.; Redshaw, Carl; Chemical Communications  (2019) –; doi:10.1039/C9CC04494A

data_7124020
_publ_section_title
;
 Turning on ROP activity in a bimetallic Co/Zn complex supported by a
 [2+2] Schiff-base macrocycle
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04494A
_journal_year                    2019
_chemical_formula_moiety
;
C52 H52 Br Co N4 O2, C2 H3 Br3 Co0.68 N Zn0.32, 0.25 CH3CN
;
_chemical_formula_sum            'C54.5 H55 Br4 Co1.68 N5.25 O2 Zn0.32'
_chemical_formula_weight         1255.07
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-05 deposited with the CCDC.    2019-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.218(4)
_cell_angle_beta                 88.620(4)
_cell_angle_gamma                66.052(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7788(5)
_cell_length_b                   12.2801(6)
_cell_length_c                   21.8831(10)
_cell_measurement_reflns_used    11562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.85
_cell_volume                     2633.3(2)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18214
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             1259
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10647
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7128
_reflns_number_total             10647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04494a2.cif
_cod_data_source_block           4tBu
_cod_original_formula_sum        'C54.50 H55 Br4 Co1.68 N5.25 O2 Zn0.32'
_cod_database_code               7124020
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.551
_shelx_estimated_absorpt_t_max   0.738
_shelx_res_checksum              7593