#------------------------------------------------------------------------------
#$Date: 2024-05-15 04:59:16 +0300 (Wed, 15 May 2024) $
#$Revision: 291858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023128
loop_
_publ_author_name
'Breen, Olivia D.'
'Keene, Tony D.'
_publ_section_title
;
 Crystal structure and Hirshfeld surface of a pentaaminecopper(II) complex
 with urea and chloride
;
_journal_coeditor_code           OO2003
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024004298
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu (N H3)5] Cl2, C1 H4 N2 O1'
_chemical_formula_moiety         'H15 Cu N5 2+, 2(Cl -), C1 H4 N2 O1'
_chemical_formula_sum            'C H19 Cl2 Cu N7 O'
_chemical_formula_weight         279.67
_chemical_name_common            'pentaaminecopper(II) chloride urea'
_chemical_name_systematic
;
Pentaaminecopper(II) dichloride--urea (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.511(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2214(2)
_cell_length_b                   7.02300(10)
_cell_length_c                   13.0537(3)
_cell_measurement_reflns_used    8370
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.5890
_cell_measurement_theta_min      4.7490
_cell_volume                     1116.94(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12732
_diffrn_reflns_theta_full        66.567
_diffrn_reflns_theta_max         66.567
_diffrn_reflns_theta_min         4.773
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0515P)²+1.0977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1835
_reflns_number_total             1977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oo2003.cif
_cod_data_source_block           I
_cod_database_code               2023128
_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   0.143
_shelx_estimated_absorpt_t_max   0.492
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.58604(3) 0.73373(4) 0.21577(2) 0.00720(15) Uani d 1 . .
N N12 0.48687(15) 0.9643(3) 0.19244(13) 0.0121(4) Uani d 1 . .
H H12A 0.517997 1.048085 0.150183 0.015 Uiso calc 1 . .
H H12B 0.477733 1.021555 0.253724 0.015 Uiso calc 1 . .
H H12C 0.420444 0.926610 0.162954 0.015 Uiso calc 1 . .
N N15 0.46406(15) 0.5045(3) 0.18411(14) 0.0127(4) Uani d 1 . .
H H15A 0.492053 0.415157 0.142989 0.015 Uiso calc 1 . .
H H15B 0.401766 0.554421 0.151974 0.015 Uiso calc 1 . .
H H15C 0.448160 0.449703 0.244330 0.015 Uiso calc 1 . .
N N11 0.58082(18) 0.7487(3) 0.37130(16) 0.0133(5) Uani d 1 . .
H H11A 0.543429 0.855049 0.387772 0.016 Uiso calc 1 . .
H H11B 0.650406 0.754010 0.401582 0.016 Uiso calc 1 . .
H H11C 0.546287 0.643803 0.393945 0.016 Uiso calc 1 . .
N N13 0.61575(18) 0.7501(2) 0.06366(15) 0.0137(5) Uani d 1 . .
H H13A 0.550830 0.753527 0.024449 0.016 Uiso calc 1 . .
H H13B 0.654939 0.646477 0.046280 0.016 Uiso calc 1 . .
H H13C 0.654659 0.857730 0.052718 0.016 Uiso calc 1 . .
N N14 0.71579(15) 0.5531(3) 0.23815(14) 0.0169(4) Uani d 1 . .
H H14A 0.703349 0.447470 0.198543 0.020 Uiso calc 1 . .
H H14B 0.724294 0.518588 0.305504 0.020 Uiso calc 1 . .
H H14C 0.777763 0.612328 0.220417 0.020 Uiso calc 1 . .
Cl Cl31 0.85423(5) 0.74020(7) 0.45789(4) 0.01096(18) Uani d 1 . .
Cl Cl41 0.91879(5) 0.74644(7) 0.10532(4) 0.01357(18) Uani d 1 . .
O O23 0.25100(15) 0.7563(2) 0.23770(13) 0.0139(4) Uani d 1 . .
N N24 0.31771(16) 0.9190(3) 0.37916(15) 0.0131(4) Uani d 1 . .
N N21 0.30606(17) 0.5930(3) 0.38261(15) 0.0140(4) Uani d 1 . .
C C22 0.2895(2) 0.7560(3) 0.32963(19) 0.0089(5) Uani d 1 . .
H H21A 0.290(2) 0.495(4) 0.355(2) 0.011(7) Uiso d 1 . .
H H24A 0.302(2) 1.018(5) 0.350(2) 0.016(7) Uiso d 1 . .
H H21B 0.333(2) 0.601(4) 0.446(2) 0.020(7) Uiso d 1 . .
H H24B 0.346(2) 0.912(5) 0.443(2) 0.026(8) Uiso d 1 . .
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'
Cl Cl 0.3639 0.7018 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 4 1 0.2285
0 -4 -2 0.1954
-5 0 -6 0.1032
5 0 6 0.1169
-1 4 -1 0.2376
1 -4 1 0.2227
6 0 -6 0.0507
5 0 6 0.1091
-6 0 6 0.0590
-6 3 3 0.1420
-5 -2 6 0.0889
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Cu1 N15 . . 98.65(7) yes
N12 Cu1 N15 . . 99.60(8) yes
N13 Cu1 N15 . . 91.61(7) yes
N14 Cu1 N15 . . 94.55(8) yes
N12 Cu1 N11 . . 92.47(7) ?
N12 Cu1 N13 . . 87.65(7) ?
N12 Cu1 N14 . . 165.49(8) ?
N11 Cu1 N13 . . 169.57(8) ?
N14 Cu1 N11 . . 88.53(8) ?
N14 Cu1 N13 . . 88.78(8) ?
Cu1 N12 H12A . . 109.5 ?
Cu1 N12 H12B . . 109.5 ?
Cu1 N12 H12C . . 109.5 ?
H12A N12 H12B . . 109.5 ?
H12A N12 H12C . . 109.5 ?
H12B N12 H12C . . 109.5 ?
Cu1 N15 H15A . . 109.5 ?
Cu1 N15 H15B . . 109.5 ?
Cu1 N15 H15C . . 109.5 ?
H15A N15 H15B . . 109.5 ?
H15A N15 H15C . . 109.5 ?
H15B N15 H15C . . 109.5 ?
Cu1 N11 H11A . . 109.5 ?
Cu1 N11 H11B . . 109.5 ?
Cu1 N11 H11C . . 109.5 ?
H11A N11 H11B . . 109.5 ?
H11A N11 H11C . . 109.5 ?
H11B N11 H11C . . 109.5 ?
Cu1 N13 H13A . . 109.5 ?
Cu1 N13 H13B . . 109.5 ?
Cu1 N13 H13C . . 109.5 ?
H13A N13 H13B . . 109.5 ?
H13A N13 H13C . . 109.5 ?
H13B N13 H13C . . 109.5 ?
Cu1 N14 H14A . . 109.5 ?
Cu1 N14 H14B . . 109.5 ?
Cu1 N14 H14C . . 109.5 ?
H14A N14 H14B . . 109.5 ?
H14A N14 H14C . . 109.5 ?
H14B N14 H14C . . 109.5 ?
C22 N24 H24A . . 118(2) ?
C22 N24 H24B . . 118(2) ?
H24A N24 H24B . . 124(3) ?
C22 N21 H21A . . 118.7(19) ?
C22 N21 H21B . . 118(2) ?
H21A N21 H21B . . 124(3) ?
O23 C22 N24 . . 121.39(19) ?
O23 C22 N21 . . 121.60(19) ?
N21 C22 N24 . . 117.0(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N11 . 2.039(2) yes
Cu1 N12 . 2.0313(19) yes
Cu1 N13 . 2.050(2) yes
Cu1 N14 . 2.0339(19) yes
Cu1 N15 . 2.2107(19) yes
N12 H12A . 0.9100 ?
N12 H12B . 0.9100 ?
N12 H12C . 0.9100 ?
N15 H15A . 0.9100 ?
N15 H15B . 0.9100 ?
N15 H15C . 0.9100 ?
N11 H11A . 0.9100 ?
N11 H11B . 0.9100 ?
N11 H11C . 0.9100 ?
N13 H13A . 0.9100 ?
N13 H13B . 0.9100 ?
N13 H13C . 0.9100 ?
N14 H14A . 0.9100 ?
N14 H14B . 0.9100 ?
N14 H14C . 0.9100 ?
O23 C22 . 1.254(3) ?
N24 C22 . 1.346(3) ?
N24 H24A . 0.81(3) ?
N24 H24B . 0.87(3) ?
N21 C22 . 1.344(3) ?
N21 H21A . 0.80(3) ?
N21 H21B . 0.87(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N11 H11A Cl41 2_655 0.91 2.79 3.509(2) 137 yes
N11 H11B Cl31 1_555 0.91 2.54 3.443(2) 170 yes
N11 H11C Cl41 2_645 0.91 2.82 3.541(2) 137 yes
N12 H12A Cl31 2_655 0.91 2.57 3.461(2) 167 yes
N12 H12B Cl41 2_655 0.91 2.67 3.4273(19) 142 yes
N13 H13A Cl31 4_575 0.91 2.49 3.381(2) 166 yes
N13 H13C Cl31 2_655 0.91 2.69 3.4752(15) 145 yes
N14 H14A Cl31 2_645 0.91 2.56 3.430(2) 160 yes
N14 H14C Cl41 1_555 0.91 2.55 3.418(2) 159 yes
N15 H15A Cl31 2_645 0.91 2.68 3.530(2) 157 yes
N21 H21A O23 2_545 0.79(3) 2.11(3) 2.893(3) 172(3) yes
N21 H21B Cl41 4_576 0.87(3) 2.50(3) 3.315(2) 158(2) yes
N24 H24A O23 2_555 0.81(3) 2.10(3) 2.906(3) 173(3) yes
N24 H24B Cl41 4_576 0.88(3) 2.50(3) 3.319(2) 157(3) yes
