#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:35:39 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301064 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063747
loop_
_publ_author_name
'Gupta, Arindam'
'Bhatt, Pramod'
'Konar, Sanjit'
_publ_section_title
;
 An infinite 2D sheet of tetragonal CoII framework exhibiting
 metamagnetism
;
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.0883P)²+0.0374P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.500000 0.500000 0.000000 0.0262(7) Uani 1 4 d S T P . .
Cl02 Cl 0.1685(3) 0.500000 0.4416(3) 0.0289(8) Uani 1 2 d S T P . .
O003 O 0.3620(8) 0.500000 0.7702(8) 0.0247(17) Uani 1 2 d S T P . .
O004 O 0.3646(8) 0.500000 0.1782(9) 0.0251(17) Uani 1 2 d S T P . .
N005 N 0.500000 0.8053(10) 0.000000 0.0211(19) Uani 1 2 d S T P . .
C006 C 0.3487(11) 0.500000 0.4720(13) 0.022(2) Uani 1 2 d S T P . .
C007 C 0.4195(11) 0.500000 0.6383(13) 0.022(2) Uani 1 2 d S TU P . .
C008 C 0.4204(12) 0.500000 0.3319(12) 0.024(2) Uani 1 2 d S T P . .
C009 C 0.5894(8) 0.9031(10) -0.0821(8) 0.0245(16) Uani 1 1 d . . . . .
H009 H 0.653856 0.838565 -0.141250 0.029 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Co01 O003 180.0 5_666 1_554 ?
O003 Co01 N005 90.0 5_666 5_665 ?
O003 Co01 N005 90.0 1_554 5_665 ?
O003 Co01 N005 90.0 5_666 . ?
O003 Co01 N005 90.0 1_554 . ?
O004 Co01 O003 78.1(3) . 5_666 ?
O004 Co01 O003 101.9(3) 5_665 5_666 ?
O004 Co01 O003 101.9(3) . 1_554 ?
O004 Co01 O003 78.1(3) 5_665 1_554 ?
O004 Co01 O004 180.0 5_665 . ?
O004 Co01 N005 90.0 5_665 5_665 ?
O004 Co01 N005 90.0 . 5_665 ?
O004 Co01 N005 90.0 5_665 . ?
O004 Co01 N005 90.0 . . ?
N005 Co01 N005 180.0 . 5_665 ?
C007 O003 Co01 115.0(7) . 1_556 ?
C008 O004 Co01 115.7(7) . . ?
C009 N005 Co01 121.5(4) . . ?
C009 N005 Co01 121.5(4) 2_655 . ?
C009 N005 C009 117.0(8) . 2_655 ?
C007 C006 Cl02 119.2(7) . . ?
C008 C006 Cl02 119.5(9) . . ?
C008 C006 C007 121.3(10) . . ?
O003 C007 C006 124.8(10) . . ?
O003 C007 C008 115.1(9) . 5_666 ?
C006 C007 C008 120.0(9) . 5_666 ?
O004 C008 C006 125.2(11) . . ?
O004 C008 C007 116.1(8) . 5_666 ?
C006 C008 C007 118.7(10) . 5_666 ?
N005 C009 C009 121.5(4) . 6_575 ?
N005 C009 H009 119.3 . . ?
C009 C009 H009 119.3 6_575 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O003 2.105(7) 5_666 ?
Co01 O003 2.105(7) 1_554 ?
Co01 O004 2.050(7) 5_665 ?
Co01 O004 2.050(7) . ?
Co01 N005 2.196(7) 5_665 ?
Co01 N005 2.196(7) . ?
Cl02 C006 1.725(11) . ?
O003 C007 1.248(12) . ?
O004 C008 1.262(13) . ?
N005 C009 1.347(8) 2_655 ?
N005 C009 1.347(8) . ?
C006 C007 1.399(15) . ?
C006 C008 1.386(14) . ?
C007 C008 1.533(15) 5_666 ?
C009 C009 1.393(15) 6_575 ?
C009 H009 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O003 C007 C006 180.000(2) 1_556 . . . ?
Co01 O003 C007 C008 0.000(2) 1_556 . . 5_666 ?
Co01 O004 C008 C006 180.000(1) . . . . ?
Co01 O004 C008 C007 0.000(1) . . . 5_666 ?
Co01 N005 C009 C009 180.001(1) . . . 6_575 ?
Cl02 C006 C007 O003 0.000(2) . . . . ?
Cl02 C006 C007 C008 180.000(2) . . . 5_666 ?
Cl02 C006 C008 O004 0.000(2) . . . . ?
Cl02 C006 C008 C007 180.000(1) . . . 5_666 ?
C007 C006 C008 O004 180.000(2) . . . . ?
C007 C006 C008 C007 0.000(2) . . . 5_666 ?
C008 C006 C007 O003 180.000(2) . . . . ?
C008 C006 C007 C008 0.000(3) . . . 5_666 ?
C009 N005 C009 C009 0.003(1) 2_655 . . 6_575 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.753(13)
2 0.247(13)
