The synthesis and characterization of the octahedral CoIII complex of a pyrrolopyrrolizine derivative formed with dicyanovinylene-bis-(meso-aryl)dipyrrin
Shin, Ji-Young; RSC Advances 11 (2021) 2315–2319; doi:10.1039/D0RA09452H

data_7242056
_publ_section_title
;
 The synthesis and characterization of the octahedral CoIII complex of a
 pyrrolopyrrolizine derivative formed with
 dicyanovinylene-bis-(meso-aryl)dipyrrin
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2315
_journal_page_last               2319
_journal_paper_doi               10.1039/D0RA09452H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C69.38 H22.4 Cl3 Co F20 N12 O3.38'
_chemical_formula_weight         1623.19
_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-2014
_audit_update_record
;
2018-09-28 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                63.767(5)
_cell_angle_beta                 83.998(5)
_cell_angle_gamma                77.380(5)
_cell_formula_units_Z            2
_cell_length_a                   11.204(5)
_cell_length_b                   16.844(5)
_cell_length_c                   18.858(5)
_cell_measurement_reflns_used    8242
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.0250
_cell_measurement_theta_min      3.0230
_cell_volume                     3115.1(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26084
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1611
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         13830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0972
_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^)+(0.1067P)^2^+25.0493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9138
_reflns_number_total             13830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09452h2.cif
_cod_data_source_block           180919js
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C69.38 H22.40 Cl3 Co F20 N12 O3.38'
_cod_database_code               7242056
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-3
_shelx_res_checksum              54978