#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:41:02 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243173.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_7243173
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 Cu N2 O6'
_chemical_formula_sum            'C10 H24 Cu N2 O6'
_chemical_formula_weight         331.85
_chemical_name_systematic        diaquabis(N-propylglycinato)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   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                 93.037(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5413(6)
_cell_length_b                   11.2713(5)
_cell_length_c                   5.8447(2)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.8320
_cell_measurement_theta_min      5.0440
_cell_volume                     759.24(6)
_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      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7331
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         4.235
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58514
_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    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0298
_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)+(0.0432P)²+0.2033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1714
_reflns_number_total             2003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04219j2.cif
_cod_data_source_block           8b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243173
_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   0.392
_shelx_estimated_absorpt_t_max   0.811
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
O1W O 0.07563(14) 0.15862(12) 0.2789(2) 0.0451(3) Uani 1 1 d D . . . .
H1W H 0.058(2) 0.2293(10) 0.249(4) 0.060(7) Uiso 1 1 d D . . . .
H2W H 0.040(2) 0.134(2) 0.391(3) 0.085(10) Uiso 1 1 d D . . . .
Cu Cu 0.0000 0.0000 0.0000 0.02981(11) Uani 1 2 d S . P . .
O1 O 0.02489(11) -0.10463(10) 0.2669(2) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.16542(12) -0.17851(12) 0.4980(2) 0.0450(3) Uani 1 1 d . . . . .
N1 N -0.16771(12) 0.03677(13) 0.0528(2) 0.0305(3) Uani 1 1 d . . . . .
H1 H -0.1682 0.1065 0.1529 0.037 Uiso 1 1 calc R U . . .
C2 C -0.22071(15) 0.07327(15) -0.1712(3) 0.0351(4) Uani 1 1 d . . . . .
H2A H -0.2801 0.1323 -0.1479 0.042 Uiso 1 1 calc R U . . .
H2B H -0.2577 0.0052 -0.2457 0.042 Uiso 1 1 calc R U . . .
C1 C 0.13194(16) -0.12419(14) 0.3247(3) 0.0326(3) Uani 1 1 d . . . . .
C3 C -0.23381(15) -0.05746(17) 0.1649(3) 0.0376(4) Uani 1 1 d . . . . .
H3A H -0.1934 -0.0776 0.3094 0.045 Uiso 1 1 calc R U . . .
H3B H -0.2345 -0.1277 0.0689 0.045 Uiso 1 1 calc R U . . .
C4 C -0.35766(19) -0.0254(2) 0.2105(4) 0.0531(5) Uani 1 1 d . . . . .
H4A H -0.4005 -0.0107 0.0661 0.064 Uiso 1 1 calc R U . . .
H4B H -0.3583 0.0470 0.3002 0.064 Uiso 1 1 calc R U . . .
C5 C -0.4168(2) -0.1236(3) 0.3382(4) 0.0697(7) Uani 1 1 d . . . . .
H5A H -0.4146 -0.1958 0.2515 0.105 Uiso 1 1 calc R U . . .
H5B H -0.4960 -0.1020 0.3589 0.105 Uiso 1 1 calc R U . . .
H5C H -0.3772 -0.1351 0.4852 0.105 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'
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
O1 Cu O1 180.0 3 . ?
O1 Cu N1 84.10(5) 3 . ?
O1 Cu N1 95.90(5) . . ?
O1 Cu N1 95.90(5) 3 3 ?
O1 Cu N1 84.10(5) . 3 ?
N1 Cu N1 180.0 . 3 ?
C1 O1 Cu 114.23(10) . . ?
C2 N1 C3 113.20(13) . . ?
C2 N1 Cu 106.12(10) . . ?
C3 N1 Cu 116.16(11) . . ?
N1 C2 C1 111.77(13) . 3 ?
O2 C1 O1 124.00(16) . . ?
O2 C1 C2 119.05(16) . 3 ?
O1 C1 C2 116.92(13) . 3 ?
N1 C3 C4 114.87(16) . . ?
C3 C4 C5 111.5(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
Cu O1 1.9647(11) 3 ?
Cu O1 1.9647(11) . ?
Cu N1 2.0192(14) . ?
Cu N1 2.0192(14) 3 ?
O1 C1 1.282(2) . ?
O2 C1 1.2285(19) . ?
N1 C2 1.4739(19) . ?
N1 C3 1.481(2) . ?
C2 C1 1.510(2) 3 ?
C1 C2 1.510(2) 3 ?
C3 C4 1.512(3) . ?
C4 C5 1.517(3) . ?
