Construction, structures, and magnetic studies of two cobalt(ii) and nickel(ii) coordination polymers displaying bex topology
Wu, Si-Tong; Ruan, Zhijun; Tian, Zhengfang; Shi, Le; Yang, Jiong; Shao, Dong; CrystEngComm 26 (2024) 5850–5858; doi:10.1039/D4CE00935E

data_7249388
_publ_section_title
;
 Construction, structures, and magnetic studies of two cobalt(ii) and
 nickel(ii) coordination polymers displaying bex topology
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5850
_journal_page_last               5858
_journal_paper_doi               10.1039/D4CE00935E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C11 H11 Co N O6'
_chemical_formula_sum            'C11 H11 Co N O6'
_chemical_formula_weight         312.14
_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     dual
_audit_creation_date             2024-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.663(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2564(8)
_cell_length_b                   9.8760(15)
_cell_length_c                   16.8793(19)
_cell_measurement_reflns_used    8268
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.55
_cell_volume                     1188.8(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.400
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0268P)^2^+1.3301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2131
_reflns_number_total             2436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00935e2.cif
_cod_data_source_block           Co
_cod_depositor_comments
'Adding full bibliography for 7249387--7249388.cif.'
_cod_database_code               7249388
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O6_$1-H2B_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O4(H4A,H4B), O2(H2A,H2B)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C6(H6), C9(H9), C7(H7)
;
_shelx_res_checksum              34211
_shelx_hkl_checksum              55496
_olex2_submission_special_instructions 'No special instructions were received'