An infinite 2D sheet of tetragonal CoII framework exhibiting metamagnetism
Gupta, Arindam; Bhatt, Pramod; Konar, Sanjit; New Journal of Chemistry 49 (2025) 8225–8231; doi:10.1039/D5NJ00157A

data_7063747
_publ_section_title
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 An infinite 2D sheet of tetragonal CoII framework exhibiting
 metamagnetism
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_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8225
_journal_page_last               8231
_journal_paper_doi               10.1039/D5NJ00157A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C10 H4 Cl2 Co N2 O4'
_chemical_formula_sum            'C10 H4 Cl2 Co N2 O4'
_chemical_formula_weight         345.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-05 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.665(6)
_cell_length_b                   7.192(4)
_cell_length_c                   7.917(4)
_cell_measurement_reflns_used    392
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.60
_cell_volume                     545.3(5)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       APEX-II
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2484
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            532
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.113
_diffrn_reflns_theta_max         25.113
_diffrn_reflns_theta_min         2.596
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0946 after correction.
The Ratio of minimum to maximum transmission is 0.7273.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.823
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         532
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0883P)^2^+0.0374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                317
_reflns_number_total             532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00157a2.cif
_cod_data_source_block           monoc_a
_cod_depositor_comments          'Adding full bibliography for 7063747.cif.'
_cod_original_cell_volume        545.3(6)
_cod_database_code               7063747
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.753(13)
 0.247(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C007) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009)
;
_shelx_res_checksum              98391
_shelx_hkl_checksum              54686
_olex2_submission_special_instructions 'No special instructions were received'