Construction and Structural Transformation of Two Coordination Sphere Supramolecular Isomers Based on Co(II) and 4-(2-Pyridyl)-NH-1,2,3-Triazole via One-Pot Synthesis
Wan, Li; Chen, Yunzhou; Zhang, Yuexing; Peng, Xu; Chen, Sihuai; Jia, Lihui; CrystEngComm  (2022) –; doi:10.1039/D2CE01069K

data_7245430
_publ_section_title
;
 Construction and Structural Transformation of Two Coordination Sphere
 Supramolecular Isomers Based on Co(II) and
 4-(2-Pyridyl)-NH-1,2,3-Triazole via One-Pot Synthesis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01069K
_journal_year                    2022
_chemical_formula_moiety         'C14 H16 Co N8 O2, 2(Cl)'
_chemical_formula_sum            'C14 H16 Cl2 Co N8 O2'
_chemical_formula_weight         458.18
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.857(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0384(8)
_cell_length_b                   10.3897(8)
_cell_length_c                   12.6776(11)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8110
_cell_measurement_theta_min      3.4570
_cell_volume                     922.23(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3522
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.970
_diffrn_reflns_theta_min         2.540
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       strip
_exptl_crystal_F_000             466
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0288P)^2^+0.4056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1596
_reflns_number_total             1805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01069k2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        922.25(15)
_cod_database_code               7245430
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'