#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243170.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_7243170
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         'C6 H16 Co N2 O6'
_chemical_formula_sum            'C6 H16 Co N2 O6'
_chemical_formula_weight         271.14
_chemical_name_systematic        diaquabis(sarcosinato)cobalt(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 97.788(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8488(8)
_cell_length_b                   9.3909(4)
_cell_length_c                   6.8017(3)
_cell_measurement_reflns_used    2624
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.4240
_cell_measurement_theta_min      4.8690
_cell_volume                     1066.28(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 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  0.033
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3485
_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         26.985
_diffrn_reflns_theta_min         4.257
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91553
_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    1.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0264
_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)+(0.0469P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2600
_reflns_number_total             3485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1066.27(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243170
_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   0.727
_shelx_estimated_absorpt_t_max   0.923
_oxdiff_exptl_absorpt_empirical_full_min 0.918
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
H1WA H 0.2760(18) 0.879(2) 0.350(5) 0.044(11) Uiso 1 1 d D . . . .
H1WB H 0.3174(19) 0.754(3) 0.379(4) 0.039(11) Uiso 1 1 d D . . . .
Co Co 0.2500 0.7500 0.0000 0.01227(16) Uani 1 2 d S . P . .
O2 O 0.38119(10) 0.38022(17) 0.0378(3) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.35345(15) 0.5034(3) 0.0348(4) 0.0137(5) Uani 1 1 d . . . . .
O1 O 0.28085(11) 0.53377(18) 0.0463(3) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.41051(15) 0.6274(3) 0.0260(5) 0.0169(6) Uani 1 1 d . . . . .
H2A H 0.4339 0.6528 0.1596 0.020 Uiso 1 1 calc R U . . .
H2B H 0.4536 0.5991 -0.0469 0.020 Uiso 1 1 calc R U . . .
O1W O 0.29458(12) 0.8092(2) 0.2932(3) 0.0185(4) Uani 1 1 d D . . . .
N1 N 0.13100(12) 0.7480(2) 0.0708(3) 0.0134(4) Uani 1 1 d . . . . .
H1 H 0.1352 0.7649 0.2140 0.016 Uiso 1 1 calc R U . . .
C3 C 0.08184(16) 0.6187(3) 0.0306(5) 0.0220(7) Uani 1 1 d . . . . .
H3A H 0.0299 0.6344 0.0695 0.033 Uiso 1 1 calc R U . . .
H3B H 0.1074 0.5403 0.1048 0.033 Uiso 1 1 calc R U . . .
H3C H 0.0763 0.5972 -0.1085 0.033 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
O1W Co O1W 180.0 7_565 . ?
O1W Co O1 93.66(7) 7_565 7_565 ?
O1W Co O1 86.35(7) . 7_565 ?
O1W Co O1 86.34(7) 7_565 . ?
O1W Co O1 93.66(7) . . ?
O1 Co O1 180.0 7_565 . ?
O1W Co N1 90.81(8) 7_565 7_565 ?
O1W Co N1 89.19(8) . 7_565 ?
O1 Co N1 100.29(7) 7_565 7_565 ?
O1 Co N1 79.71(7) . 7_565 ?
O1W Co N1 89.19(8) 7_565 . ?
O1W Co N1 90.81(8) . . ?
O1 Co N1 79.71(7) 7_565 . ?
O1 Co N1 100.29(7) . . ?
N1 Co N1 180.0 7_565 . ?
O2 C1 O1 124.7(2) . . ?
O2 C1 C2 118.3(2) . . ?
O1 C1 C2 116.9(2) . . ?
C1 O1 Co 115.29(15) . . ?
N1 C2 C1 111.3(2) 7_565 . ?
C2 N1 C3 110.6(2) 7_565 . ?
C2 N1 Co 107.28(15) 7_565 . ?
C3 N1 Co 119.28(16) . . ?
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 O1W 2.1083(19) 7_565 ?
Co O1W 2.1083(19) . ?
Co O1 2.1090(17) 7_565 ?
Co O1 2.1091(17) . ?
Co N1 2.125(2) 7_565 ?
Co N1 2.125(2) . ?
O2 C1 1.247(3) . ?
C1 O1 1.269(3) . ?
C1 C2 1.516(3) . ?
C2 N1 1.473(3) 7_565 ?
N1 C2 1.473(3) 7_565 ?
N1 C3 1.474(3) . ?
