#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243171.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_7243171
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-2014/7
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.139(4)
_cell_angle_beta                 91.989(3)
_cell_angle_gamma                106.635(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4524(2)
_cell_length_b                   7.1733(3)
_cell_length_c                   8.7708(3)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6990
_cell_measurement_theta_min      4.5500
_cell_volume                     297.99(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4798
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         4.230
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.459
_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    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             157
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0230
_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)+(0.0332P)²+0.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1267
_reflns_number_total             1298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           3
_cod_database_code               7243171
_shelx_shelxl_version_number     2014/7
_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   0.694
_shelx_estimated_absorpt_t_max   0.918
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 0.5000 0.5000 0.5000 0.01337(10) Uani 1 2 d S . P . .
O1 O 0.72357(19) 0.30489(16) 0.48681(13) 0.0171(2) Uani 1 1 d . . . . .
O1W O 0.77350(19) 0.62476(16) 0.36628(13) 0.0165(2) Uani 1 1 d D . . . .
O2 O 0.7578(2) -0.01448(17) 0.33384(14) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.2848(2) 0.22001(19) 0.27291(14) 0.0148(2) Uani 1 1 d . . . . .
H1 H 0.0960 0.1904 0.2803 0.018 Uiso 1 1 calc R U . . .
C1 C 0.6350(3) 0.1142(2) 0.37229(17) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.3581(3) 0.0412(2) 0.28127(18) 0.0170(3) Uani 1 1 d . . . . .
H2A H 0.3414 -0.0683 0.1656 0.020 Uiso 1 1 calc R U . . .
H2B H 0.2366 -0.0265 0.3403 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3214(3) 0.2347(2) 0.11078(17) 0.0185(3) Uani 1 1 d . . . . .
H3A H 0.2360 0.0920 0.0170 0.022 Uiso 1 1 calc R U . . .
H3B H 0.5091 0.2779 0.1050 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2089(3) 0.3957(3) 0.0910(2) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.0255 0.3582 0.1034 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2239 0.3935 -0.0207 0.037 Uiso 1 1 calc R U . . .
H4C H 0.3044 0.5395 0.1774 0.037 Uiso 1 1 calc R U . . .
H1WA H 0.764(4) 0.735(2) 0.358(3) 0.031(5) Uiso 1 1 d D . . . .
H1WB H 0.925(2) 0.642(3) 0.406(3) 0.032(5) 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 0.0033 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'
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'
Co Co 0.3494 0.9721 '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_666 ?
O1 Co O1W 95.64(4) . 2_666 ?
O1 Co O1W 84.36(4) 2_666 2_666 ?
O1 Co O1W 84.36(4) . . ?
O1 Co O1W 95.64(4) 2_666 . ?
O1W Co O1W 180.0 2_666 . ?
O1 Co N1 99.37(4) . 2_666 ?
O1 Co N1 80.63(4) 2_666 2_666 ?
O1W Co N1 92.74(4) 2_666 2_666 ?
O1W Co N1 87.25(4) . 2_666 ?
O1 Co N1 80.63(4) . . ?
O1 Co N1 99.37(4) 2_666 . ?
O1W Co N1 87.26(4) 2_666 . ?
O1W Co N1 92.74(4) . . ?
N1 Co N1 180.0 2_666 . ?
C1 O1 Co 115.79(9) . . ?
C2 N1 C3 111.45(11) . . ?
C2 N1 Co 105.29(8) . . ?
C3 N1 Co 116.80(9) . . ?
O2 C1 O1 124.05(13) . . ?
O2 C1 C2 118.91(12) . . ?
O1 C1 C2 117.03(12) . . ?
N1 C2 C1 112.37(11) . . ?
N1 C3 C4 111.49(12) . . ?
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 2.0778(10) . ?
Co O1 2.0779(10) 2_666 ?
Co O1W 2.1407(10) 2_666 ?
Co O1W 2.1407(10) . ?
Co N1 2.1730(12) 2_666 ?
Co N1 2.1730(12) . ?
O1 C1 1.2733(18) . ?
O2 C1 1.2407(18) . ?
N1 C2 1.4751(18) . ?
N1 C3 1.4828(18) . ?
C1 C2 1.5251(19) . ?
C3 C4 1.515(2) . ?
