#------------------------------------------------------------------------------
#$Date: 2021-07-22 00:18:23 +0300 (Thu, 22 Jul 2021) $
#$Revision: 267675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518909.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_4518909
loop_
_publ_author_name
'Thapa, Kedar Bahadur'
'Chen, Baojun'
'Bian, Li'
'Xu, Yixiu'
'He, Jiangang'
'Huang, Wei'
'Ju, Qiang'
'Fang, Zhenlan'
_publ_section_title
;
 Single-Metallic Thermoresponsive Coordination Network as a
 Dual-Parametric Luminescent Thermometer
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.1c07812
_journal_year                    2021
_chemical_formula_sum            'C16 H18 Br2 Cu2 N4 O2'
_chemical_formula_weight         585.24
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.703(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0750(18)
_cell_length_b                   9.6442(13)
_cell_length_c                   16.634(2)
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      3.17
_cell_volume                     1998.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40631
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    6.145
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0988P)²+1.9838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                3489
_reflns_number_total             5848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c07812_si_004.cif
_cod_data_source_block           IAM21-1b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P2/c  '
_cod_database_code               4518909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.79376(5) 0.65937(7) 0.73559(5) 0.03892(19) Uani 1 1 d . . .
Br1 Br 0.96225(5) 0.91127(7) 0.60251(4) 0.03881(19) Uani 1 1 d . . .
Cu1 Cu 1.02676(6) 0.69984(9) 0.67212(5) 0.0361(2) Uani 1 1 d . . .
Cu2 Cu 0.87825(7) 0.86667(9) 0.70633(5) 0.0380(2) Uani 1 1 d . . .
O2 O 0.2904(4) 1.1477(5) 1.0492(3) 0.0341(10) Uani 1 1 d . . .
N1 N 0.7916(4) 1.0316(6) 0.7244(4) 0.0356(12) Uani 1 1 d . . .
O1 O 0.6415(4) 1.3513(5) 0.9139(3) 0.0391(11) Uani 1 1 d . . .
N3 N 0.2620(4) 1.3808(5) 1.0401(3) 0.0290(10) Uani 1 1 d . . .
H3A H 0.2921 1.4617 1.0570 0.035 Uiso 1 1 calc R . .
N4 N 0.0239(4) 1.5191(6) 0.8862(4) 0.0369(12) Uani 1 1 d . . .
N2 N 0.6709(4) 1.1252(6) 0.8869(3) 0.0310(11) Uani 1 1 d . . .
H2A H 0.6675 1.0396 0.9041 0.037 Uiso 1 1 calc R . .
C11 C 0.3207(5) 1.2667(7) 1.0707(4) 0.0300(13) Uani 1 1 d . . .
C12 C 0.1566(5) 1.3820(6) 0.9834(4) 0.0297(12) Uani 1 1 d . . .
C7 C 0.6260(5) 1.1788(7) 1.0132(4) 0.0326(13) Uani 1 1 d . . .
H7A H 0.6932 1.1871 1.0606 0.039 Uiso 1 1 calc R . .
H7B H 0.6058 1.0796 1.0070 0.039 Uiso 1 1 calc R . .
C1 C 0.7561(5) 1.0315(7) 0.7918(4) 0.0318(13) Uani 1 1 d . . .
H1A H 0.7688 0.9519 0.8271 0.038 Uiso 1 1 calc R . .
C9 C 0.5179(5) 1.2112(7) 1.1146(4) 0.0344(14) Uani 1 1 d . . .
H9A H 0.5852 1.2195 1.1620 0.041 Uiso 1 1 calc R . .
H9B H 0.4974 1.1120 1.1086 0.041 Uiso 1 1 calc R . .
C16 C 0.1213(4) 1.5052(7) 0.9408(4) 0.0332(13) Uani 1 1 d . . .
H16A H 0.1686 1.5824 0.9511 0.040 Uiso 1 1 calc R . .
C10 C 0.4295(5) 1.2942(7) 1.1354(4) 0.0337(13) Uani 1 1 d . . .
H10A H 0.4463 1.3944 1.1360 0.040 Uiso 1 1 calc R . .
H10B H 0.4268 1.2682 1.1922 0.040 Uiso 1 1 calc R . .
C5 C 0.7016(5) 1.1425(7) 0.8123(4) 0.0323(13) Uani 1 1 d . . .
C2 C 0.7716(6) 1.1436(7) 0.6744(4) 0.0381(15) Uani 1 1 d . . .
H2B H 0.7957 1.1442 0.6260 0.046 Uiso 1 1 calc R . .
C15 C -0.0426(5) 1.4092(7) 0.8718(5) 0.0394(15) Uani 1 1 d . . .
H15A H -0.1118 1.4177 0.8318 0.047 Uiso 1 1 calc R . .
C13 C 0.0863(5) 1.2700(7) 0.9699(4) 0.0332(13) Uani 1 1 d . . .
H13A H 0.1071 1.1851 0.9993 0.040 Uiso 1 1 calc R . .
C4 C 0.6821(5) 1.2597(7) 0.7599(4) 0.0356(14) Uani 1 1 d . . .
H4B H 0.6455 1.3380 0.7724 0.043 Uiso 1 1 calc R . .
C6 C 0.6462(5) 1.2275(7) 0.9341(4) 0.0316(13) Uani 1 1 d . . .
C8 C 0.5378(5) 1.2600(8) 1.0346(4) 0.0353(14) Uani 1 1 d . . .
H8A H 0.5578 1.3594 1.0405 0.042 Uiso 1 1 calc R . .
H8B H 0.4704 1.2514 0.9873 0.042 Uiso 1 1 calc R . .
C3 C 0.7170(6) 1.2587(7) 0.6904(5) 0.0394(15) Uani 1 1 d . . .
H3B H 0.7041 1.3360 0.6533 0.047 Uiso 1 1 calc R . .
C14 C -0.0137(5) 1.2857(7) 0.9129(5) 0.0395(15) Uani 1 1 d . . .
H14A H -0.0632 1.2106 0.9019 0.047 Uiso 1 1 calc R . .
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'
Br Br -0.2901 2.4595 '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
Cu2 Br2 Cu1 64.95(3) . 2_756 ?
Cu2 Br1 Cu1 70.13(3) . . ?
N4 Cu1 Br1 119.68(17) 2_646 . ?
N4 Cu1 Br2 106.33(16) 2_646 2_756 ?
Br1 Cu1 Br2 125.64(4) . 2_756 ?
N4 Cu1 Cu2 158.03(17) 2_646 2_756 ?
Br1 Cu1 Cu2 82.05(4) . 2_756 ?
Br2 Cu1 Cu2 57.35(3) 2_756 2_756 ?
N4 Cu1 Cu2 117.67(15) 2_646 . ?
Br1 Cu1 Cu2 54.61(3) . . ?
Br2 Cu1 Cu2 125.60(4) 2_756 . ?
Cu2 Cu1 Cu2 70.81(4) 2_756 . ?
N4 Cu1 Cu1 107.44(16) 2_646 2_756 ?
Br1 Cu1 Cu1 106.96(3) . 2_756 ?
Br2 Cu1 Cu1 83.28(4) 2_756 2_756 ?
Cu2 Cu1 Cu1 59.16(3) 2_756 2_756 ?
Cu2 Cu1 Cu1 54.99(3) . 2_756 ?
N1 Cu2 Br1 111.85(15) . . ?
N1 Cu2 Br2 108.10(16) . . ?
Br1 Cu2 Br2 130.30(5) . . ?
N1 Cu2 Cu1 121.95(16) . 2_756 ?
Br1 Cu2 Cu1 117.87(4) . 2_756 ?
Br2 Cu2 Cu1 57.70(3) . 2_756 ?
N1 Cu2 Cu1 164.68(16) . . ?
Br1 Cu2 Cu1 55.26(3) . . ?
Br2 Cu2 Cu1 87.22(4) . . ?
Cu1 Cu2 Cu1 65.84(4) 2_756 . ?
C1 N1 C2 118.0(6) . . ?
C1 N1 Cu2 118.4(4) . . ?
C2 N1 Cu2 123.6(4) . . ?
C11 N3 C12 125.8(5) . . ?
C16 N4 C15 118.4(6) . . ?
C16 N4 Cu1 121.7(4) . 2_666 ?
C15 N4 Cu1 119.9(5) . 2_666 ?
C6 N2 C5 126.7(5) . . ?
O2 C11 N3 123.7(6) . . ?
O2 C11 C10 121.1(6) . . ?
N3 C11 C10 115.2(6) . . ?
C16 C12 C13 118.8(6) . . ?
C16 C12 N3 116.9(5) . . ?
C13 C12 N3 124.3(6) . . ?
C6 C7 C8 113.2(5) . . ?
N1 C1 C5 122.8(6) . . ?
C8 C9 C10 112.4(6) . . ?
N4 C16 C12 122.5(6) . . ?
C9 C10 C11 110.9(5) . . ?
C1 C5 C4 118.7(6) . . ?
C1 C5 N2 115.3(6) . . ?
C4 C5 N2 126.1(6) . . ?
N1 C2 C3 122.8(6) . . ?
N4 C15 C14 122.2(7) . . ?
C14 C13 C12 118.1(6) . . ?
C3 C4 C5 118.4(6) . . ?
O1 C6 N2 123.0(6) . . ?
O1 C6 C7 122.4(6) . . ?
N2 C6 C7 114.7(5) . . ?
C9 C8 C7 113.0(6) . . ?
C4 C3 C2 119.4(6) . . ?
C13 C14 C15 120.1(6) . . ?
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
Br2 Cu2 2.4045(11) . ?
Br2 Cu1 2.4136(11) 2_756 ?
Br1 Cu2 2.3509(10) . ?
Br1 Cu1 2.3698(11) . ?
Cu1 N4 2.006(6) 2_646 ?
Cu1 Br2 2.4136(11) 2_756 ?
Cu1 Cu2 2.5869(12) 2_756 ?
Cu1 Cu2 2.7120(11) . ?
Cu1 Cu1 2.8819(17) 2_756 ?
Cu2 N1 2.028(5) . ?
Cu2 Cu1 2.5869(12) 2_756 ?
O2 C11 1.231(8) . ?
N1 C1 1.337(7) . ?
N1 C2 1.339(9) . ?
O1 C6 1.237(8) . ?
N3 C11 1.349(8) . ?
N3 C12 1.414(8) . ?
N4 C16 1.327(8) . ?
N4 C15 1.345(8) . ?
N4 Cu1 2.006(6) 2_666 ?
N2 C6 1.359(8) . ?
N2 C5 1.425(7) . ?
C11 C10 1.524(9) . ?
C12 C16 1.388(9) . ?
C12 C13 1.391(9) . ?
C7 C6 1.494(8) . ?
C7 C8 1.523(8) . ?
C1 C5 1.384(9) . ?
C9 C8 1.507(9) . ?
C9 C10 1.530(8) . ?
C5 C4 1.404(9) . ?
C2 C3 1.388(10) . ?
C15 C14 1.368(10) . ?
C13 C14 1.371(10) . ?
C4 C3 1.366(9) . ?
