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#$Date: 2022-09-04 01:33:56 +0300 (Sun, 04 Sep 2022) $
#$Revision: 277614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245432.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_7245432
loop_
_publ_author_name
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Fonari, Marina S.'
_publ_section_title
;
 Anion--pyridine-n-oxime interplay to control metal--metal separations in
 a series of Cu(ii) coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01000C
_journal_year                    2022
_chemical_formula_moiety         'C12 H11 Cl Cu N4 O6'
_chemical_formula_sum            'C12 H11 Cl Cu N4 O6'
_chemical_formula_weight         406.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0897(5)
_cell_length_b                   12.7224(7)
_cell_length_c                   17.1140(11)
_cell_measurement_reflns_used    753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5580
_cell_measurement_theta_min      3.4920
_cell_volume                     1543.65(17)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3216
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.869
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77465
_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            green
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1364
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0350
_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)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                931
_reflns_number_total             1364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01000c2.cif
_cod_data_source_block           Comp_8_CL_3086
_cod_database_code               7245432
_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   0.592
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Cu1 Cu 0.2500 0.7500 0.29323(3) 0.0480(2) Uani 1 2 d S T P . .
Cl1 Cl -0.2500 0.7500 0.34552(7) 0.0510(3) Uani 1 2 d S T P . .
O3 O -0.161(2) 0.705(2) 0.4095(9) 0.130(9) Uani 0.42(2) 1 d . U P A 1
O3A O -0.2223(13) 0.6449(7) 0.3726(9) 0.105(3) Uani 0.58(2) 1 d . U P A 2
O2A O -0.1066(13) 0.7574(11) 0.2876(5) 0.071(3) Uani 0.58(2) 1 d . U P A 2
O2 O -0.0861(18) 0.7922(12) 0.3152(16) 0.104(6) Uani 0.42(2) 1 d . U P A 1
O1 O 0.1950(4) 0.6598(2) 0.13600(15) 0.0885(9) Uani 1 1 d . . . . .
H1O1 H 0.189(15) 0.726(9) 0.134(5) 0.133 Uiso 0.5 1 d . U P B -1
N1 N 0.2416(3) 0.6214(2) 0.36273(15) 0.0445(6) Uani 1 1 d . . . C -1
N2 N 0.2068(4) 0.6411(2) 0.21255(16) 0.0602(8) Uani 1 1 d . . . C -1
C1 C 0.2727(4) 0.6100(3) 0.4386(2) 0.0540(9) Uani 1 1 d . . . C -1
H1 H 0.3070 0.6690 0.4673 0.065 Uiso 1 1 calc R U . C -1
C2 C 0.2570(4) 0.5156(3) 0.4774(2) 0.0630(10) Uani 1 1 d . . . C -1
H2 H 0.2779 0.5114 0.5309 0.076 Uiso 1 1 calc R U . C -1
C3 C 0.2100(5) 0.4285(3) 0.4353(3) 0.0729(11) Uani 1 1 d . . . C -1
H3 H 0.1987 0.3636 0.4598 0.087 Uiso 1 1 calc R U . C -1
C4 C 0.1798(5) 0.4375(3) 0.3568(2) 0.0712(10) Uani 1 1 d . . . C -1
H4 H 0.1477 0.3787 0.3275 0.085 Uiso 1 1 calc R U . C -1
C5 C 0.1972(4) 0.5338(3) 0.3215(2) 0.0524(8) Uani 1 1 d . . . C -1
C6 C 0.1761(5) 0.5488(3) 0.2380(2) 0.0656(9) Uani 1 1 d . . . C -1
H6 H 0.1421 0.4941 0.2048 0.079 Uiso 1 1 calc R U . C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 N2 91.58(18) . 2_565 ?
N2 Cu1 N1 80.75(12) . . ?
N2 Cu1 N1 168.60(10) 2_565 . ?
N2 Cu1 O2 96.3(6) . . ?
N2 Cu1 O2 95.9(4) 2_565 . ?
N1 Cu1 O2 93.3(3) . . ?
O2 Cl1 O2 136(2) 2_465 . ?
O2 Cl1 O3 94.5(14) 2_465 2_465 ?
O2 Cl1 O3 121.0(7) . 2_465 ?
O2 Cl1 O3 121.0(7) 2_465 . ?
O2 Cl1 O3 94.5(14) . . ?
O3 Cl1 O3 75.9(16) 2_465 . ?
O2A Cl1 O2A 91.7(8) 2_465 . ?
O2A Cl1 O3A 100.9(7) 2_465 2_465 ?
O2A Cl1 O3A 105.2(4) . 2_465 ?
O2A Cl1 O3A 105.2(4) 2_465 . ?
O2A Cl1 O3A 100.9(7) . . ?
O3A Cl1 O3A 142.1(13) 2_465 . ?
Cl1 O3 O3 52.1(8) . 2_465 ?
Cl1 O2 Cu1 141.6(8) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Cu1 131.3(2) . . ?
C5 N1 Cu1 111.4(2) . . ?
C6 N2 O1 119.4(3) . . ?
C6 N2 Cu1 115.7(2) . . ?
O1 N2 Cu1 124.7(2) . . ?
N1 C1 C2 123.7(3) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 119.3(4) . . ?
C3 C4 C5 119.7(3) . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C5 116.2(3) . . ?
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
Cu1 N2 1.980(3) . ?
Cu1 N2 1.980(3) 2_565 ?
Cu1 N1 2.024(3) . ?
Cu1 O2 2.471(15) . ?
Cl1 O2 1.381(14) 2_465 ?
Cl1 O2 1.381(14) . ?
Cl1 O3 1.388(9) 2_465 ?
Cl1 O3 1.388(9) . ?
Cl1 O2A 1.423(8) 2_465 ?
Cl1 O2A 1.423(8) . ?
Cl1 O3A 1.429(6) 2_465 ?
Cl1 O3A 1.429(6) . ?
O3 O3 1.71(3) 2_465 ?
O1 N2 1.334(3) . ?
N1 C1 1.326(4) . ?
N1 C5 1.356(4) . ?
N2 C6 1.270(4) . ?
C1 C2 1.375(4) . ?
C2 C3 1.363(5) . ?
C3 C4 1.365(5) . ?
C4 C5 1.371(4) . ?
C5 C6 1.450(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O1 O1 0.84(12) 1.67(10) 2.424(6) 148(11) 2_565
