#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243180.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_7243180
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 Cu N2 O6'
_chemical_formula_sum            'C6 H16 Cu N2 O6'
_chemical_formula_weight         275.75
_chemical_name_systematic        diaquabis(sarcosinato)copper(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                78.541(10)
_cell_angle_beta                 89.938(10)
_cell_angle_gamma                78.408(13)
_cell_formula_units_Z            2
_cell_length_a                   7.0311(10)
_cell_length_b                   7.4825(11)
_cell_length_c                   10.6021(10)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.2040
_cell_measurement_theta_min      5.2600
_cell_volume                     535.07(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4095
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.362
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       prism
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.610
_exptl_crystal_size_min          0.530
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0292
_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+0.0167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2089
_reflns_number_total             2321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           2
_cod_database_code               7243180
_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   0.304
_shelx_estimated_absorpt_t_max   0.409
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
C11 C 0.4804(3) 0.2190(3) 0.37291(18) 0.0348(4) Uani 1 1 d . . . . .
C21 C 0.3070(3) 0.8202(3) 0.5865(2) 0.0376(4) Uani 1 1 d . . . . .
H21A H 0.2290 0.8490 0.6581 0.045 Uiso 1 1 calc R U . . .
H21B H 0.2791 0.9281 0.5164 0.045 Uiso 1 1 calc R U . . .
C31 C 0.0899(3) 0.7175(3) 0.4480(2) 0.0461(5) Uani 1 1 d . . . . .
H31A H -0.0264 0.7668 0.4877 0.069 Uiso 1 1 calc R U . . .
H31B H 0.0715 0.6118 0.4145 0.069 Uiso 1 1 calc R U . . .
H31C H 0.1185 0.8115 0.3791 0.069 Uiso 1 1 calc R U . . .
N11 N 0.2528(2) 0.6598(2) 0.54450(16) 0.0341(3) Uani 1 1 d . . . . .
H11 H 0.2056 0.5863 0.6206 0.041 Uiso 1 1 calc R U . . .
O11 O 0.3728(2) 0.36187(19) 0.39999(15) 0.0413(3) Uani 1 1 d . . . . .
O21 O 0.4213(2) 0.1073(2) 0.31792(16) 0.0494(4) Uani 1 1 d . . . . .
O1W O 0.4857(2) 0.2554(2) 0.70982(17) 0.0483(4) Uani 1 1 d D . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.03413(12) Uani 1 2 d S . P . .
H1WA H 0.490(4) 0.1461(19) 0.698(3) 0.057(8) Uiso 1 1 d D . . . .
H1WB H 0.382(3) 0.287(4) 0.748(3) 0.069(9) Uiso 1 1 d D . . . .
C12 C 0.0522(3) 0.3329(3) -0.14193(18) 0.0343(4) Uani 1 1 d . . . . .
C22 C -0.1584(3) 0.3764(3) -0.10601(19) 0.0355(4) Uani 1 1 d . . . . .
H22A H -0.1700 0.4491 -0.0391 0.043 Uiso 1 1 calc R U . . .
H22B H -0.2368 0.4507 -0.1806 0.043 Uiso 1 1 calc R U . . .
C32 C -0.3917(3) 0.2288(3) 0.0290(2) 0.0480(5) Uani 1 1 d . . . . .
H32A H -0.3481 0.2696 0.1022 0.072 Uiso 1 1 calc R U . . .
H32B H -0.4316 0.1124 0.0572 0.072 Uiso 1 1 calc R U . . .
H32C H -0.4994 0.3204 -0.0144 0.072 Uiso 1 1 calc R U . . .
N12 N -0.2320(2) 0.2044(2) -0.05990(16) 0.0365(4) Uani 1 1 d . . . . .
H12 H -0.2873 0.1747 -0.1361 0.044 Uiso 1 1 calc R U . . .
O12 O 0.1403(2) 0.1646(2) -0.11455(16) 0.0466(4) Uani 1 1 d . . . . .
O22 O 0.1289(2) 0.4622(2) -0.19616(14) 0.0448(4) Uani 1 1 d . . . . .
O2W O 0.0651(3) 0.1676(3) 0.1860(2) 0.0580(5) Uani 1 1 d D . . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.04684(14) Uani 1 2 d S . P . .
H2WA H 0.000(3) 0.273(2) 0.193(3) 0.058(8) Uiso 1 1 d D . . . .
H2WB H 0.172(2) 0.146(3) 0.228(2) 0.057(8) 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'
Cu Cu 0.3201 1.2651 '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
O21 C11 O11 124.14(19) . . ?
O21 C11 C21 118.38(18) . 2_666 ?
O11 C11 C21 117.46(16) . 2_666 ?
N11 C21 C11 111.72(16) . 2_666 ?
C31 N11 C21 112.20(16) . . ?
C31 N11 Cu1 118.08(13) . . ?
C21 N11 Cu1 107.07(12) . . ?
C11 O11 Cu1 115.30(12) . . ?
O11 Cu1 O11 180.0 . 2_666 ?
O11 Cu1 N11 95.59(6) . . ?
O11 Cu1 N11 84.41(6) 2_666 . ?
O11 Cu1 N11 84.41(6) . 2_666 ?
O11 Cu1 N11 95.59(6) 2_666 2_666 ?
N11 Cu1 N11 180.00(6) . 2_666 ?
O22 C12 O12 123.52(19) . . ?
O22 C12 C22 119.15(18) . . ?
O12 C12 C22 117.33(16) . . ?
N12 C22 C12 111.35(16) . . ?
C32 N12 C22 113.12(17) . . ?
C32 N12 Cu2 117.67(14) . . ?
C22 N12 Cu2 106.93(11) . . ?
C12 O12 Cu2 114.12(13) . . ?
O12 Cu2 O12 180.0 . 2 ?
O12 Cu2 N12 96.16(6) . 2 ?
O12 Cu2 N12 83.84(6) 2 2 ?
O12 Cu2 N12 83.84(6) . . ?
O12 Cu2 N12 96.16(6) 2 . ?
N12 Cu2 N12 180.0 2 . ?
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
C11 O21 1.243(2) . ?
C11 O11 1.263(2) . ?
C11 C21 1.511(3) 2_666 ?
C21 N11 1.476(2) . ?
C21 C11 1.511(3) 2_666 ?
C31 N11 1.474(3) . ?
N11 Cu1 2.0146(17) . ?
O11 Cu1 1.9497(13) . ?
Cu1 O11 1.9497(13) 2_666 ?
Cu1 N11 2.0146(17) 2_666 ?
C12 O22 1.243(2) . ?
C12 O12 1.263(2) . ?
C12 C22 1.516(3) . ?
C22 N12 1.477(2) . ?
C32 N12 1.472(3) . ?
N12 Cu2 2.0041(17) . ?
O12 Cu2 1.9637(14) . ?
Cu2 O12 1.9638(14) 2 ?
Cu2 N12 2.0041(17) 2 ?
