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_7245429
_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 H12 Cl2 Co N8, 2(H2 O)'
_chemical_formula_sum            'C14 H14 Cl2 Co N8 O2'
_chemical_formula_weight         456.16
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.218(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0159(5)
_cell_length_b                   7.6491(6)
_cell_length_c                   15.2205(11)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5240
_cell_measurement_theta_min      3.6680
_cell_volume                     930.71(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3395
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.684
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0570P)^2^+0.4490P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1548
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01069k2.cif
_cod_data_source_block           1
_cod_database_code               7245429
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C0AA(H0AB), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA)
;
_shelx_res_checksum              72456
_shelx_hkl_checksum              39836
_olex2_submission_special_instructions 'No special instructions were received'