#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243174.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_7243174
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 N2 Ni O6'
_chemical_formula_sum            'C8 H20 N2 Ni O6'
_chemical_formula_weight         298.97
_chemical_name_systematic        diaquabis(N-ethylglycinato)nickel(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                113.806(5)
_cell_angle_beta                 91.508(4)
_cell_angle_gamma                106.771(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4231(3)
_cell_length_b                   7.1382(4)
_cell_length_c                   8.7608(4)
_cell_measurement_reflns_used    4755
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8910
_cell_measurement_theta_min      4.5430
_cell_volume                     293.11(3)
_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  0.0216
_diffrn_reflns_av_unetI/netI     0.0195
_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            4697
_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         26.993
_diffrn_reflns_theta_min         4.259
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89917
_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            blue
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       prism
_exptl_crystal_F_000             158
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0175
_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)+(0.0182P)²+0.1052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1255
_reflns_number_total             1272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           4
_cod_database_code               7243174
_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   0.731
_shelx_estimated_absorpt_t_max   0.878
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
C1 C 0.6340(2) 0.1157(2) 0.37378(15) 0.0119(2) Uani 1 1 d . . . . .
C2 C 0.3575(2) 0.0433(2) 0.28258(16) 0.0135(3) Uani 1 1 d . . . . .
H2A H 0.3410 -0.0674 0.1659 0.016 Uiso 1 1 calc R U . . .
H2B H 0.2337 -0.0245 0.3412 0.016 Uiso 1 1 calc R U . . .
C3 C 0.3223(3) 0.2371(2) 0.11244(16) 0.0152(3) Uani 1 1 d . . . . .
H3A H 0.2356 0.0921 0.0187 0.018 Uiso 1 1 calc R U . . .
H3B H 0.5108 0.2798 0.1053 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2096(3) 0.3984(2) 0.09255(18) 0.0208(3) Uani 1 1 d . . . . .
H4A H 0.0260 0.3623 0.1072 0.031 Uiso 1 1 calc R U . . .
H4B H 0.2226 0.3928 -0.0205 0.031 Uiso 1 1 calc R U . . .
H4C H 0.3075 0.5447 0.1781 0.031 Uiso 1 1 calc R U . . .
N1 N 0.2873(2) 0.22534(17) 0.27608(13) 0.0117(2) Uani 1 1 d . . . . .
H1 H 0.0978 0.1970 0.2847 0.014 Uiso 1 1 calc R U . . .
O1 O 0.72394(17) 0.30889(14) 0.48930(11) 0.01347(19) Uani 1 1 d . . . . .
O2 O 0.75620(18) -0.01528(15) 0.33517(12) 0.0171(2) Uani 1 1 d . . . . .
O1W O 0.76826(17) 0.62090(14) 0.36669(11) 0.01319(19) Uani 1 1 d D . . . .
Ni Ni 0.5000 0.5000 0.5000 0.01006(8) Uani 1 2 d S . P . .
H1WA H 0.759(3) 0.731(2) 0.358(2) 0.028(5) Uiso 1 1 d D . . . .
H1WB H 0.921(2) 0.638(3) 0.405(2) 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'
Ni Ni 0.3393 1.1124 '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
O2 C1 O1 123.96(12) . . ?
O2 C1 C2 119.10(11) . . ?
O1 C1 C2 116.92(10) . . ?
N1 C2 C1 112.19(10) . . ?
N1 C3 C4 111.76(11) . . ?
C2 N1 C3 111.33(10) . . ?
C2 N1 Ni 105.14(7) . . ?
C3 N1 Ni 117.71(8) . . ?
C1 O1 Ni 114.83(8) . . ?
O1 Ni O1 180.0 . 2_666 ?
O1 Ni O1W 84.67(4) . . ?
O1 Ni O1W 95.33(4) 2_666 . ?
O1 Ni O1W 95.33(4) . 2_666 ?
O1 Ni O1W 84.67(4) 2_666 2_666 ?
O1W Ni O1W 180.0 . 2_666 ?
O1 Ni N1 82.11(4) . . ?
O1 Ni N1 97.89(4) 2_666 . ?
O1W Ni N1 92.19(4) . . ?
O1W Ni N1 87.81(4) 2_666 . ?
O1 Ni N1 97.89(4) . 2_666 ?
O1 Ni N1 82.11(4) 2_666 2_666 ?
O1W Ni N1 87.81(4) . 2_666 ?
O1W Ni N1 92.19(4) 2_666 2_666 ?
N1 Ni N1 180.00(5) . 2_666 ?
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
C1 O2 1.2415(15) . ?
C1 O1 1.2741(16) . ?
C1 C2 1.5200(18) . ?
C2 N1 1.4766(15) . ?
C3 N1 1.4836(16) . ?
C3 C4 1.5138(18) . ?
N1 Ni 2.1198(11) . ?
O1 Ni 2.0503(8) . ?
O1W Ni 2.0985(9) . ?
Ni O1 2.0503(8) 2_666 ?
Ni O1W 2.0986(9) 2_666 ?
Ni N1 2.1198(11) 2_666 ?
