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#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243177.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_7243177
loop_
_publ_author_name
'Vušak, Darko'
'Smrečki, Neven'
'Muratović, Senada'
'Žilić, Dijana'
'Prugovečki, Biserka'
'Matković-Čalogović, Dubravka'
_publ_section_title
;
 Structural diversity in the coordination compounds of cobalt, nickel and
 copper with N-alkylglycinates: crystallographic and ESR study in the
 solid state
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              23779
_journal_page_last               23790
_journal_paper_doi               10.1039/D1RA04219J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C8 H20 Co N2 O6'
_chemical_formula_sum            'C8 H20 Co N2 O6'
_chemical_formula_weight         299.19
_chemical_name_systematic        diaquabis(N-ethylglycine)cobalt(ii)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-18 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.095(4)
_cell_angle_beta                 92.008(4)
_cell_angle_gamma                106.385(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4717(3)
_cell_length_b                   7.1941(4)
_cell_length_c                   8.8468(4)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      78.6240
_cell_measurement_theta_min      5.5570
_cell_volume                     303.11(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3012
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.390
_diffrn_reflns_theta_min         5.512
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       prism
_exptl_crystal_F_000             157
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1186
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0484
_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)+(0.1030P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1186
_reflns_number_total             1186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           3_RT
_cod_database_code               7243177
_shelx_shelxl_version_number     2017/1
_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_min   0.560
_shelx_estimated_absorpt_t_max   0.765
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Co Co 0.500000 1.000000 0.500000 0.0231(3) Uani 1 2 d S . P . .
O1W O 0.2262(4) 0.8727(3) 0.6317(3) 0.0305(5) Uani 1 1 d D . . . .
O1 O 0.7225(4) 0.8040(3) 0.4851(3) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.7576(5) 0.4875(4) 0.3345(3) 0.0390(6) Uani 1 1 d . . . . .
N1 N 0.2871(5) 0.7225(4) 0.2745(3) 0.0256(5) Uani 1 1 d . . . . .
H1 H 0.103110 0.693882 0.282386 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6351(6) 0.6155(5) 0.3719(4) 0.0280(6) Uani 1 1 d . . . . .
C3 C 0.3210(7) 0.7383(5) 0.1140(4) 0.0336(7) Uani 1 1 d . . . . .
H3A H 0.239058 0.599044 0.023039 0.040 Uiso 1 1 calc R U . . .
H3B H 0.503731 0.781306 0.107905 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3602(6) 0.5429(5) 0.2822(4) 0.0307(6) Uani 1 1 d . . . . .
H2A H 0.344336 0.436537 0.169822 0.037 Uiso 1 1 calc R U . . .
H2B H 0.242026 0.476814 0.339517 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2064(8) 0.8966(7) 0.0940(5) 0.0458(9) Uani 1 1 d . . . . .
H4A H 0.232077 0.902208 -0.011067 0.069 Uiso 1 1 calc R U . . .
H4B H 0.024759 0.853060 0.097835 0.069 Uiso 1 1 calc R U . . .
H4C H 0.289279 1.035217 0.182652 0.069 Uiso 1 1 calc R U . . .
H1WB H 0.075(4) 0.853(8) 0.589(7) 0.064(16) Uiso 1 1 d D . . . .
H1WA H 0.229(9) 0.768(6) 0.653(7) 0.071(17) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O1 Co O1 180.0 . 2_676 ?
O1 Co O1W 84.50(8) . 2_676 ?
O1 Co O1W 95.50(8) 2_676 2_676 ?
O1 Co O1W 95.50(8) . . ?
O1 Co O1W 84.50(8) 2_676 . ?
O1W Co O1W 180.0 2_676 . ?
O1 Co N1 99.63(8) . 2_676 ?
O1 Co N1 80.37(8) 2_676 2_676 ?
O1W Co N1 87.02(9) 2_676 2_676 ?
O1W Co N1 92.98(9) . 2_676 ?
O1 Co N1 80.37(8) . . ?
O1 Co N1 99.63(8) 2_676 . ?
O1W Co N1 92.98(9) 2_676 . ?
O1W Co N1 87.02(9) . . ?
N1 Co N1 180.0 2_676 . ?
Co O1W H1WB 109(3) . . ?
Co O1W H1WA 123(4) . . ?
H1WB O1W H1WA 110(3) . . ?
C1 O1 Co 115.99(18) . . ?
C2 N1 C3 111.9(2) . . ?
C2 N1 Co 105.35(17) . . ?
C3 N1 Co 117.0(2) . . ?
C2 N1 H1 107.4 . . ?
C3 N1 H1 107.4 . . ?
Co N1 H1 107.4 . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 118.9(3) . . ?
O1 C1 C2 117.3(2) . . ?
N1 C3 C4 112.0(3) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C2 C1 112.0(2) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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
Co O1 2.079(2) . ?
Co O1 2.079(2) 2_676 ?
Co O1W 2.151(2) 2_676 ?
Co O1W 2.151(2) . ?
Co N1 2.173(2) 2_676 ?
Co N1 2.173(2) . ?
O1W H1WB 0.847(10) . ?
O1W H1WA 0.848(10) . ?
O1 C1 1.267(4) . ?
O2 C1 1.238(4) . ?
N1 C2 1.480(4) . ?
N1 C3 1.482(4) . ?
N1 H1 0.9800 . ?
C1 C2 1.521(4) . ?
C3 C4 1.508(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
