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_7124019
_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 N4 O2 Zn, C2 H3 Br3 N Zn, 0.125(C2 O2)
;
_chemical_formula_sum            'C54.25 H55 Br4 N5 O2.25 Zn2'
_chemical_formula_weight         1263.41
_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
;
2018-06-14 deposited with the CCDC.    2019-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.0830(10)
_cell_angle_beta                 88.4630(10)
_cell_angle_gamma                66.072(2)
_cell_formula_units_Z            2
_cell_length_a                   10.75900(10)
_cell_length_b                   12.2903(2)
_cell_length_c                   21.8932(3)
_cell_measurement_reflns_used    45038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.9540
_cell_measurement_theta_min      70.313
_cell_volume                     2631.71(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku 007HF equipped with Varimax confocal mirrors and an 
AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56562
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.955
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.034
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             1267
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0416P)^2^+3.5180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9365
_reflns_number_total             9509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04494a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7124019
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              48535