Enhancing SIM behaviour in a mononuclear tetrahedral [Co(N,N’-2-iminopyrrolyl)2] complex
Gomes, Pedro T.; Ferreira, Patrícia S.; Malta, José Francisco; Bandeira, Nuno; Allgaier, Alexander; van Slageren, Joris; Paixão, José António; Almeida, Manuel; Pereira, Laura C. J.; Chemical Communications  (2022) –; doi:10.1039/D2CC03511A

data_7130482
_publ_section_title
;
 Enhancing SIM behaviour in a mononuclear tetrahedral
 [Co(N,N&#x2019;-2-iminopyrrolyl)2] complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03511A
_journal_year                    2022
_chemical_formula_moiety         'C64  H86  N4  Co1'
_chemical_formula_sum            'C64 H86 Co N4'
_chemical_formula_weight         970.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.868(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9181(10)
_cell_length_b                   23.922(2)
_cell_length_c                   18.3733(14)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.08
_cell_measurement_theta_min      2.33
_cell_volume                     5637.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  emCIFer
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.2255
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31313
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.714
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             10672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03511a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5637.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130482
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90421
_shelx_hkl_checksum              54444