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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/7/24/31/7243176.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_7243176
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         'C10 H24 Co N2 O6'
_chemical_formula_sum            'C10 H24 Co N2 O6'
_chemical_formula_weight         327.24
_chemical_name_systematic        diaquabis(N-propylglycinato)cobalt(ii)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 107.734(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4296(13)
_cell_length_b                   7.2609(9)
_cell_length_c                   10.0987(10)
_cell_measurement_reflns_used    1106
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1260
_cell_measurement_theta_min      4.8810
_cell_volume                     728.42(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      295(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  0.051
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2294
_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         25.985
_diffrn_reflns_theta_min         4.103
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0379
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1435
_reflns_number_total             2294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243176
_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   0.787
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
H1WB H -0.056(3) 0.149(5) -0.249(3) 0.065(14) Uiso 1 1 d D . . . .
H1WA H -0.125(4) 0.257(3) -0.182(4) 0.081(17) Uiso 1 1 d D . . . .
Co Co 0.0000 0.0000 0.0000 0.0292(2) Uani 1 2 d S . P . .
C3 C 0.3132(3) 0.0025(5) 0.0654(3) 0.0365(8) Uani 1 1 d . . . . .
H3C H 0.3079 0.0001 0.1597 0.044 Uiso 1 1 calc R U . . .
H3D H 0.3903 0.0771 0.0653 0.044 Uiso 1 1 calc R U . . .
O1W O -0.0959(3) 0.1516(4) -0.1884(3) 0.0389(6) Uani 1 1 d D . . . .
C1 C -0.1247(4) -0.3424(5) -0.1046(3) 0.0337(9) Uani 1 1 d . . . . .
O1 O -0.0322(2) -0.2380(3) -0.1182(2) 0.0359(6) Uani 1 1 d . . . . .
C4 C 0.3340(4) -0.1910(5) 0.0217(4) 0.0450(10) Uani 1 1 d . . . . .
H4A H 0.3475 -0.1881 -0.0691 0.054 Uiso 1 1 calc R U . . .
H4B H 0.2540 -0.2636 0.0143 0.054 Uiso 1 1 calc R U . . .
O2 O -0.1633(3) -0.4847(4) -0.1735(2) 0.0455(7) Uani 1 1 d . . . . .
N1 N 0.1897(3) 0.0890(4) -0.0267(3) 0.0310(7) Uani 1 1 d . . . . .
H1 H 0.1863 0.0658 -0.1233 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4545(4) -0.2814(6) 0.1250(4) 0.0657(13) Uani 1 1 d . . . . .
H5A H 0.5329 -0.2062 0.1363 0.099 Uiso 1 1 calc R U . . .
H5B H 0.4691 -0.4006 0.0912 0.099 Uiso 1 1 calc R U . . .
H5C H 0.4379 -0.2944 0.2130 0.099 Uiso 1 1 calc R U . . .
C2 C -0.1897(4) -0.2913(4) 0.0053(3) 0.0372(9) Uani 1 1 d . . . . .
H2A H -0.2816 -0.3361 -0.0225 0.045 Uiso 1 1 calc R U . . .
H2B H -0.1413 -0.3506 0.0923 0.045 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'
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 . 3 ?
O1 Co O1W 88.11(10) . . ?
O1 Co O1W 91.89(10) 3 . ?
O1 Co O1W 91.89(10) . 3 ?
O1 Co O1W 88.11(10) 3 3 ?
O1W Co O1W 180.0 . 3 ?
O1 Co N1 80.17(10) . 3 ?
O1 Co N1 99.83(10) 3 3 ?
O1W Co N1 93.77(10) . 3 ?
O1W Co N1 86.23(10) 3 3 ?
O1 Co N1 99.83(10) . . ?
O1 Co N1 80.17(10) 3 . ?
O1W Co N1 86.23(10) . . ?
O1W Co N1 93.77(10) 3 . ?
N1 Co N1 180.0 3 . ?
N1 C3 C4 112.8(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 117.3(3) . . ?
C1 O1 Co 115.6(2) . . ?
C3 C4 C5 111.4(3) . . ?
C3 N1 C2 111.5(3) . 3 ?
C3 N1 Co 116.5(2) . . ?
C2 N1 Co 103.6(2) 3 . ?
N1 C2 C1 111.7(3) 3 . ?
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 2.069(2) . ?
Co O1 2.069(2) 3 ?
Co O1W 2.162(2) . ?
Co O1W 2.162(2) 3 ?
Co N1 2.174(3) 3 ?
Co N1 2.174(3) . ?
C3 N1 1.479(4) . ?
C3 C4 1.509(5) . ?
C1 O2 1.242(4) . ?
C1 O1 1.267(4) . ?
C1 C2 1.512(4) . ?
C4 C5 1.517(5) . ?
N1 C2 1.485(4) 3 ?
C2 N1 1.485(4) 3 ?
