#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:59:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235230.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_7235230
loop_
_publ_author_name
'Liu, Yi'
'Zhao, Yue'
'Liu, Zhi-Qiang'
'Liu, Xiao-Hui'
'Zhang, Xiu-Du'
'Sun, Wei-Yin'
_publ_section_title
;
 Coordination polymers with salicylaldehyde ligands: structural diversity,
 selective sorption and luminescence sensing properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              304
_journal_page_last               310
_journal_paper_doi               10.1039/C9CE01675A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C12 H9 Cu I N O2'
_chemical_formula_sum            'C12 H9 Cu I N O2'
_chemical_formula_weight         389.64
_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-2018/3
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.822(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4544(14)
_cell_length_b                   4.0990(5)
_cell_length_c                   23.844(3)
_cell_measurement_reflns_used    4221
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.13
_cell_volume                     1182.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8822
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.361
_diffrn_reflns_theta_min         1.684
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0273
_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)+(0.0300P)²+1.8127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             2662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01675a2.cif
_cod_data_source_block           5
_cod_depositor_comments
;Adding full bibliography for 7235227--7235231.cif.

 Adding full bibliography for 7235227--7235231.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235230
_shelx_shelxl_version_number     2018/3
_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   0.369
_shelx_estimated_absorpt_t_max   0.641
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
Cu1 Cu 0.55456(4) -0.13354(12) 0.28160(2) 0.02618(13) Uani 1 1 d . .
C1 C 0.8860(3) 0.6123(9) 0.63853(16) 0.0232(8) Uani 1 1 d . .
C2 C 0.9420(3) 0.5179(10) 0.59806(18) 0.0267(8) Uani 1 1 d . .
C3 C 0.8875(3) 0.3639(10) 0.54771(17) 0.0265(8) Uani 1 1 d . .
H3 H 0.928031 0.301793 0.520341 0.032 Uiso 1 1 calc R U
C4 C 0.7759(3) 0.2983(9) 0.53627(16) 0.0222(7) Uani 1 1 d . .
C5 C 0.7175(3) 0.3841(10) 0.57858(17) 0.0264(8) Uani 1 1 d . .
H5 H 0.641030 0.334831 0.572147 0.032 Uiso 1 1 calc R U
C6 C 0.7708(3) 0.5373(10) 0.62861(17) 0.0262(8) Uani 1 1 d . .
H6 H 0.731244 0.593760 0.656684 0.031 Uiso 1 1 calc R U
C7 C 0.9393(3) 0.7885(11) 0.69086(18) 0.0309(9) Uani 1 1 d . .
H7 H 0.896095 0.849852 0.717029 0.037 Uiso 1 1 calc R U
C8 C 0.7182(3) 0.1547(9) 0.48002(16) 0.0216(7) Uani 1 1 d . .
C9 C 0.7732(3) -0.0287(10) 0.44715(17) 0.0264(8) Uani 1 1 d . .
H9 H 0.848592 -0.083850 0.462386 0.032 Uiso 1 1 calc R U
C10 C 0.7202(3) -0.1334(9) 0.39236(17) 0.0271(8) Uani 1 1 d . .
H10 H 0.760795 -0.255067 0.370487 0.032 Uiso 1 1 calc R U
C11 C 0.5589(3) 0.0977(10) 0.40047(17) 0.0281(8) Uani 1 1 d . .
H11 H 0.482735 0.142050 0.384914 0.034 Uiso 1 1 calc R U
C12 C 0.6074(3) 0.2129(11) 0.45553(17) 0.0287(8) Uani 1 1 d . .
H12 H 0.564292 0.332019 0.476444 0.034 Uiso 1 1 calc R U
I1 I 0.33998(2) -0.11339(5) 0.25404(2) 0.02267(10) Uani 1 1 d . .
N1 N 0.6120(3) -0.0676(8) 0.36896(14) 0.0237(7) Uani 1 1 d . .
O1 O 1.0379(2) 0.8609(8) 0.70247(15) 0.0413(8) Uani 1 1 d . .
O2 O 1.0522(2) 0.5840(8) 0.60522(15) 0.0419(8) Uani 1 1 d . .
H2A H 1.081032 0.684485 0.639542 0.050 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N1 Cu1 I1 109.94(9) . .
N1 Cu1 I1 110.37(9) . 2_645
I1 Cu1 I1 120.51(2) . 2_645
N1 Cu1 Cu1 118.16(9) . 2_655
I1 Cu1 Cu1 59.06(2) . 2_655
I1 Cu1 Cu1 127.73(3) 2_645 2_655
N1 Cu1 Cu1 132.15(9) . 2_645
I1 Cu1 Cu1 62.23(2) . 2_645
I1 Cu1 Cu1 58.321(15) 2_645 2_645
Cu1 Cu1 Cu1 98.31(3) 2_655 2_645
N1 Cu1 I1 97.78(9) . 2_655
I1 Cu1 I1 115.903(19) . 2_655
I1 Cu1 I1 99.730(19) 2_645 2_655
Cu1 Cu1 I1 56.870(15) 2_655 2_655
Cu1 Cu1 I1 129.00(3) 2_645 2_655
C2 C1 C6 118.7(4) . .
C2 C1 C7 122.5(4) . .
C6 C1 C7 118.8(3) . .
O2 C2 C1 121.2(4) . .
O2 C2 C3 117.9(4) . .
C1 C2 C3 120.8(3) . .
C4 C3 C2 121.6(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 118.3(3) . .
C3 C4 C8 120.3(3) . .
C5 C4 C8 121.4(3) . .
C6 C5 C4 120.5(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 120.0(3) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
O1 C7 C1 122.6(4) . .
O1 C7 H7 118.7 . .
C1 C7 H7 118.7 . .
C9 C8 C12 115.7(4) . .
C9 C8 C4 122.0(3) . .
C12 C8 C4 122.1(3) . .
C8 C9 C10 121.1(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
N1 C10 C9 122.0(4) . .
N1 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
N1 C11 C12 123.7(4) . .
N1 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C8 C12 C11 120.2(4) . .
C8 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
Cu1 I1 Cu1 62.616(14) . 2_655
Cu1 I1 Cu1 60.902(14) . 2_645
Cu1 I1 Cu1 99.729(19) 2_655 2_645
C11 N1 C10 117.2(3) . .
C11 N1 Cu1 123.5(3) . .
C10 N1 Cu1 117.6(3) . .
C2 O2 H2A 111.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.052(3) .
Cu1 I1 2.5965(6) .
Cu1 I1 2.6170(5) 2_645
Cu1 Cu1 2.7093(7) 2_655
Cu1 Cu1 2.7093(7) 2_645
Cu1 I1 2.7434(6) 2_655
C1 C2 1.374(5) .
C1 C6 1.431(5) .
C1 C7 1.457(6) .
C2 O2 1.369(4) .
C2 C3 1.382(6) .
C3 C4 1.378(5) .
C3 H3 0.9500 .
C4 C5 1.421(5) .
C4 C8 1.484(5) .
C5 C6 1.371(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O1 1.229(5) .
C7 H7 0.9500 .
C8 C9 1.380(5) .
C8 C12 1.385(5) .
C9 C10 1.384(6) .
C9 H9 0.9500 .
C10 N1 1.356(5) .
C10 H10 0.9500 .
C11 N1 1.304(5) .
C11 C12 1.390(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
O2 H2A 0.9100 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 O2 179.8(4)
C7 C1 C2 O2 0.4(6)
C6 C1 C2 C3 2.3(6)
C7 C1 C2 C3 -177.1(4)
O2 C2 C3 C4 -177.8(4)
C1 C2 C3 C4 -0.2(6)
C2 C3 C4 C5 -1.9(6)
C2 C3 C4 C8 175.5(4)
C3 C4 C5 C6 2.0(6)
C8 C4 C5 C6 -175.4(4)
C4 C5 C6 C1 0.0(6)
C2 C1 C6 C5 -2.2(6)
C7 C1 C6 C5 177.2(4)
C2 C1 C7 O1 -0.8(6)
C6 C1 C7 O1 179.8(4)
C3 C4 C8 C9 25.1(6)
C5 C4 C8 C9 -157.6(4)
C3 C4 C8 C12 -150.8(4)
C5 C4 C8 C12 26.5(5)
C12 C8 C9 C10 2.5(6)
C4 C8 C9 C10 -173.6(4)
C8 C9 C10 N1 -1.4(6)
C9 C8 C12 C11 -1.9(6)
C4 C8 C12 C11 174.3(4)
N1 C11 C12 C8 0.1(7)
C12 C11 N1 C10 1.2(6)
C12 C11 N1 Cu1 -163.3(3)
C9 C10 N1 C11 -0.5(6)
C9 C10 N1 Cu1 164.9(3)
