#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243181.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_7243181
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 H12 Cu N2 O4'
_chemical_formula_sum            'C6 H12 Cu N2 O4'
_chemical_formula_weight         239.72
_chemical_name_common            catena-[bis(μ-N-sarcosinato)copper(ii)]
_chemical_name_systematic        catena-[bis(μ-N-methylglycinato)copper(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   geom
_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                90
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.93670(10)
_cell_length_b                   5.99530(10)
_cell_length_c                   9.0214(2)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      79.1430
_cell_measurement_theta_min      5.5040
_cell_volume                     429.247(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.864
_diffrn_reflns_theta_min         5.574
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       prism
_exptl_crystal_F_000             246
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0303
_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)+(0.0626P)²+0.1678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                826
_reflns_number_total             876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           '[Cu(Sar)2]n'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243181
_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   0.835
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/c
    shelx.res
    created by SHELXL-2017/1 at 13:53:40 on 18-May-2021
CELL  1.54184   7.9367   5.9953   9.0214   90.000   90.522   90.000
ZERR     2.00   0.0001   0.0001   0.0002    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    CU
UNIT  12 24 4 8 2
MERG   2
omit -1 150
FMAP   2
PLAN   20
SIZE     0.014   0.044   0.053
ACTA
BOND   $H
LIST   6

L.S.  10
TEMP    22.00
WGHT    0.062600    0.167800
FVAR      10.97050
CU    5    0.500000    0.500000    0.500000    10.50000    0.02915    0.03265 =
         0.02291    0.00575   -0.00495   -0.00349
O1    4    0.463021    0.739724    0.353035    11.00000    0.03428    0.03770 =
         0.02758    0.00769   -0.00326   -0.00326
O2    4    0.278448    0.846449    0.179575    11.00000    0.04877    0.05546 =
         0.03911    0.01983   -0.01006   -0.00263
N1    3    0.304812    0.355156    0.395498    11.00000    0.02959    0.03310 =
         0.02052   -0.00054    0.00030   -0.00076
AFIX  13
H1    2    0.349727    0.275747    0.309519    11.00000   -1.20000
AFIX   0
C2    1    0.204408    0.544103    0.338717    11.00000    0.02777    0.03829 =
         0.02533   -0.00029   -0.00223    0.00133
AFIX  23
H2A   2    0.134351    0.603177    0.417031    11.00000   -1.20000
H2B   2    0.131404    0.494139    0.258547    11.00000   -1.20000
AFIX   0
C1    1    0.322372    0.724920    0.283015    11.00000    0.03428    0.03553 =
         0.02417    0.00244    0.00006    0.00281
C3    1    0.202672    0.195416    0.479436    11.00000    0.03919    0.03781 =
         0.03575    0.00321    0.00000   -0.00750
AFIX  33
H3A   2    0.273017    0.075697    0.514120    11.00000   -1.50000
H3B   2    0.152997    0.269590    0.562610    11.00000   -1.50000
H3C   2    0.115267    0.136595    0.416419    11.00000   -1.50000
AFIX   0
HKLF    4




REM  shelxt_a.res in P2(1)/c
REM R1 =  0.0303 for     826 Fo > 4sig(Fo)  and  0.0313 for all     876 data
REM     61 parameters refined using      0 restraints

END

WGHT      0.0616      0.1735

REM Highest difference peak  0.567,  deepest hole -0.486,  1-sigma level  0.079
Q1    1   0.6323  0.5077  0.5052  11.00000  0.05    0.57
Q2    1   0.2616  0.6455  0.3143  11.00000  0.05    0.27
Q3    1   0.5019  0.6927  0.5000  11.00000  0.05    0.24
Q4    1   0.0754  0.1967  0.4564  11.00000  0.05    0.22
Q5    1   0.2265  0.8895  0.2336  11.00000  0.05    0.20
Q6    1   0.2552  0.4410  0.3665  11.00000  0.05    0.20
Q7    1   0.1876  0.8740  0.1941  11.00000  0.05    0.19
Q8    1   0.0139  0.5944  0.5025  11.00000  0.05    0.18
Q9    1   0.3162  0.3330  0.3647  11.00000  0.05    0.17
Q10   1   0.0758  0.5270  0.3166  11.00000  0.05    0.17
Q11   1   0.5527  0.7760  0.3428  11.00000  0.05    0.15
Q12   1   0.1265  0.6218  0.4960  11.00000  0.05    0.15
Q13   1   0.3035  0.9392  0.1997  11.00000  0.05    0.14
Q14   1  -0.0429  0.1374  0.4969  11.00000  0.05    0.13
Q15   1   0.5120  0.6354  0.3601  11.00000  0.05    0.13
Q16   1   0.0295  0.3540  0.3581  11.00000  0.05    0.10
Q17   1   0.4161  0.8540  0.4994  11.00000  0.05    0.10
Q18   1  -0.0237  0.4663  0.3255  11.00000  0.05    0.09
Q19   1   0.1882  0.2908  0.6005  11.00000  0.05    0.09
Q20   1   0.5000  0.0000  0.5000  10.50000  0.05    0.09
;
_shelx_res_checksum              59224
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
Cu Cu 0.500000 0.500000 0.500000 0.0283(2) Uani 1 2 d S . P . .
O1 O 0.46302(17) 0.7397(2) 0.35303(15) 0.0332(3) Uani 1 1 d . . . . .
O2 O 0.2784(2) 0.8464(3) 0.17957(18) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.30481(19) 0.3552(3) 0.39550(16) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.349727 0.275747 0.309519 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2044(3) 0.5441(4) 0.3387(2) 0.0305(4) Uani 1 1 d . . . . .
H2A H 0.134351 0.603177 0.417031 0.037 Uiso 1 1 calc R U . . .
H2B H 0.131404 0.494139 0.258547 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3224(2) 0.7249(3) 0.2830(2) 0.0313(4) Uani 1 1 d . . . . .
C3 C 0.2027(3) 0.1954(4) 0.4794(2) 0.0376(5) Uani 1 1 d . . . . .
H3A H 0.273017 0.075697 0.514120 0.056 Uiso 1 1 calc R U . . .
H3B H 0.152997 0.269590 0.562610 0.056 Uiso 1 1 calc R U . . .
H3C H 0.115267 0.136595 0.416419 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0292(3) 0.0326(3) 0.0229(3) 0.00575(12) -0.00495(18) -0.00349(13)
O1 0.0343(7) 0.0377(7) 0.0276(7) 0.0077(5) -0.0033(5) -0.0033(6)
O2 0.0488(9) 0.0555(10) 0.0391(8) 0.0198(7) -0.0101(7) -0.0026(7)
N1 0.0296(7) 0.0331(8) 0.0205(7) -0.0005(6) 0.0003(6) -0.0008(6)
C2 0.0278(10) 0.0383(9) 0.0253(9) -0.0003(8) -0.0022(7) 0.0013(8)
C1 0.0343(9) 0.0355(10) 0.0242(9) 0.0024(7) 0.0001(7) 0.0028(7)
C3 0.0392(10) 0.0378(10) 0.0358(10) 0.0032(8) 0.0000(8) -0.0075(8)
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'
Cu Cu -1.9646 0.5888 '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 Cu O1 180.0 . 3_666 ?
O1 Cu N1 96.31(6) . 3_666 ?
O1 Cu N1 83.69(6) 3_666 3_666 ?
O1 Cu N1 83.69(6) . . ?
O1 Cu N1 96.31(6) 3_666 . ?
N1 Cu N1 180.0 3_666 . ?
C1 O1 Cu 113.84(12) . . ?
C2 N1 C3 112.39(16) . . ?
C2 N1 Cu 104.10(12) . . ?
C3 N1 Cu 117.89(12) . . ?
C2 N1 H1 107.3 . . ?
C3 N1 H1 107.3 . . ?
Cu N1 H1 107.3 . . ?
N1 C2 C1 109.28(16) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O2 C1 O1 124.90(19) . . ?
O2 C1 C2 120.07(18) . . ?
O1 C1 C2 115.02(16) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Cu O1 1.9755(13) . ?
Cu O1 1.9755(13) 3_666 ?
Cu N1 2.0040(15) 3_666 ?
Cu N1 2.0040(15) . ?
O1 C1 1.281(2) . ?
O2 C1 1.232(2) . ?
N1 C2 1.474(3) . ?
N1 C3 1.469(2) . ?
N1 H1 0.9800 . ?
C2 C1 1.521(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
