#------------------------------------------------------------------------------
#$Date: 2020-04-21 02:34:28 +0300 (Tue, 21 Apr 2020) $
#$Revision: 250962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240343.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_7240343
loop_
_publ_author_name
'Tu, Jing'
'Chen, Hongjuan'
'Tian, Hongju'
'Yu, Xiangyong'
'Zheng, Baishu'
'Zhang, Shaowei'
'Ma, Pengtao'
_publ_section_title
;
 Temperature-Induced Structural Transformations Accompanied by Changes in
 Magnetic Properties of Two Copper Coordination Polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00391C
_journal_year                    2020
_chemical_formula_moiety         'C12 H11 Cu N O9, 4(H2 O), 0.75(O)'
_chemical_formula_sum            'C12 H19 Cu N O13.75'
_chemical_formula_weight         460.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-07 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3837(3)
_cell_length_b                   17.1120(4)
_cell_length_c                   13.3343(3)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.21
_cell_volume                     3712.97(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0607
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17333
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.727
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.7793.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       Block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5811
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0752
_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)+(0.0121P)²+66.2333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2661
_reflns_number_total             3231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00391c2.cif
_cod_data_source_block           z20180128c_0m
_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/RSC/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_database_code               7240343
_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_max   0.907
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O15) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O13) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3. Others
 Fixed Sof: O13(0.3) H13A(0.3) H13B(0.3) O14(0.7) H14A(0.7) H14B(0.7)
 O15(0.25) O16(0.25) O17(0.25)
4.a Free rotating group:
 O10(H10C,H10D), O11(H11A,H11B), O12(H12C,H12D), O13(H13A,H13B), O14(H14A,H14B)
4.b Rotating group:
 O9(H9A,H9B)
4.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.500000 0.22867(6) 0.250000 0.0242(3) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.000000 0.500000 0.0435(4) Uani 1 2 d S T P . .
O1 O 0.2528(3) 0.4414(3) 0.3721(5) 0.0557(16) Uani 1 1 d . . . . .
H1 H 0.206441 0.460004 0.367056 0.084 Uiso 1 1 calc GR . . . .
O2 O 0.2900(4) 0.5666(3) 0.3922(5) 0.0572(16) Uani 1 1 d . . . . .
O3 O 0.5728(4) 0.6397(3) 0.3496(5) 0.0598(17) Uani 1 1 d . . . . .
H3 H 0.605256 0.665708 0.321051 0.090 Uiso 1 1 calc GR . . . .
O4 O 0.6698(3) 0.5479(3) 0.3545(5) 0.0531(15) Uani 1 1 d . . . . .
O5 O 0.7331(3) 0.2828(4) 0.3372(4) 0.0536(16) Uani 1 1 d . . . . .
O6 O 0.6175(3) 0.2401(3) 0.2515(3) 0.0339(11) Uani 1 1 d . . . . .
O7 O 0.5080(3) 0.1376(3) 0.3607(4) 0.0366(11) Uani 1 1 d . . . . .
O8 O 0.4901(3) 0.1118(3) 0.5194(4) 0.0367(11) Uani 1 1 d . . . . .
O9 O 0.6001(3) 0.0039(3) 0.5946(4) 0.0422(13) Uani 1 1 d . . . . .
H9A H 0.624992 -0.040951 0.592846 0.063 Uiso 1 1 d GR . . . .
H9B H 0.591009 0.008019 0.657233 0.063 Uiso 1 1 d GR . . . .
O10 O 0.8135(3) 0.3833(3) 0.4718(4) 0.0469(14) Uani 1 1 d . . . . .
H10C H 0.776311 0.380083 0.421826 0.070 Uiso 1 1 d G . . . .
H10D H 0.851513 0.413368 0.456870 0.070 Uiso 1 1 d G . . . .
O11 O 0.8062(4) 0.6337(4) 0.3727(5) 0.0615(17) Uani 1 1 d . . . . .
H11A H 0.831863 0.640922 0.321595 0.092 Uiso 1 1 d G . . . .
H11B H 0.761109 0.610632 0.354387 0.092 Uiso 1 1 d G . . . .
O12 O 0.5970(4) -0.0053(4) 0.3421(6) 0.073(2) Uani 1 1 d . . . . .
H12C H 0.574502 0.038549 0.326983 0.109 Uiso 1 1 d G . . . .
H12D H 0.565249 -0.038574 0.310140 0.109 Uiso 1 1 d G . . . .
O13 O 0.6099(17) 0.2340(17) 0.726(2) 0.077(7) Uani 0.3 1 d . U . A 1
H13A H 0.599550 0.252166 0.666702 0.116 Uiso 0.3 1 d G . . A 1
H13B H 0.660761 0.223498 0.737929 0.116 Uiso 0.3 1 d G . . A 1
O14 O 0.3512(7) 0.2377(7) 0.7036(9) 0.076(3) Uani 0.7 1 d . U . B 2
H14A H 0.383064 0.202914 0.731588 0.114 Uiso 0.7 1 d G . . B 2
H14B H 0.333264 0.223269 0.644180 0.114 Uiso 0.7 1 d G . . B 2
O15 O 0.250000 0.250000 0.500000 0.075(5) Uani 0.5 2 d S TU P . .
O16 O 0.514(3) 0.1460(19) 0.730(3) 0.051(11) Uani 0.25 1 d . U . C 1
O17 O 0.475(2) 0.1300(19) 0.758(3) 0.044(9) Uani 0.25 1 d . U . D 2
N1 N 0.5254(3) 0.2925(3) 0.3991(4) 0.0268(12) Uani 1 1 d . . . . .
C1 C 0.3074(4) 0.4981(4) 0.3818(6) 0.0373(17) Uani 1 1 d . . . . .
C2 C 0.5974(4) 0.5698(4) 0.3573(5) 0.0305(15) Uani 1 1 d . . . . .
C3 C 0.3944(4) 0.4724(4) 0.3814(5) 0.0281(14) Uani 1 1 d . . . . .
C4 C 0.4524(4) 0.5298(4) 0.3747(5) 0.0298(14) Uani 1 1 d . . . . .
H4 H 0.437078 0.582134 0.373678 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5329(4) 0.5096(4) 0.3696(5) 0.0259(14) Uani 1 1 d . . . . .
C6 C 0.5574(4) 0.4310(4) 0.3764(5) 0.0258(14) Uani 1 1 d . . . . .
H6 H 0.611893 0.417534 0.372020 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4996(4) 0.3733(4) 0.3897(5) 0.0259(14) Uani 1 1 d . . . . .
C8 C 0.4169(4) 0.3946(4) 0.3888(5) 0.0298(15) Uani 1 1 d . . . . .
H8 H 0.377207 0.356322 0.393267 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6580(4) 0.2691(4) 0.3302(5) 0.0298(14) Uani 1 1 d . . . . .
C10 C 0.6147(4) 0.2805(4) 0.4235(5) 0.0289(14) Uani 1 1 d . . . . .
H10A H 0.624041 0.234918 0.466649 0.035 Uiso 1 1 calc R . . . .
H10B H 0.638202 0.325338 0.460816 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4949(4) 0.1579(4) 0.4469(5) 0.0265(14) Uani 1 1 d . . . . .
C12 C 0.4822(4) 0.2437(4) 0.4695(5) 0.0306(15) Uani 1 1 d . . . . .
H12A H 0.423999 0.255778 0.461048 0.037 Uiso 1 1 calc R . . . .
H12B H 0.503890 0.255028 0.538755 0.037 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O6 Cu1 O6 168.4(3) 2_655 . ?
O6 Cu1 O7 93.55(19) . 2_655 ?
O6 Cu1 O7 94.89(19) . . ?
O6 Cu1 O7 94.89(19) 2_655 2_655 ?
O6 Cu1 O7 93.55(19) 2_655 . ?
O6 Cu1 N1 92.37(19) . 2_655 ?
O6 Cu1 N1 82.02(19) . . ?
O6 Cu1 N1 92.37(19) 2_655 . ?
O6 Cu1 N1 82.02(19) 2_655 2_655 ?
O7 Cu1 O7 86.6(3) 2_655 . ?
O7 Cu1 N1 75.81(18) 2_655 2_655 ?
O7 Cu1 N1 75.81(18) . . ?
O7 Cu1 N1 161.33(18) 2_655 . ?
O7 Cu1 N1 161.33(18) . 2_655 ?
N1 Cu1 N1 122.3(3) 2_655 . ?
O8 Cu2 O8 180.0 . 5_656 ?
O8 Cu2 O9 87.6(2) . . ?
O8 Cu2 O9 87.6(2) 5_656 5_656 ?
O8 Cu2 O9 92.4(2) 5_656 . ?
O8 Cu2 O9 92.4(2) . 5_656 ?
O9 Cu2 O9 180.0 5_656 . ?
C1 O1 H1 109.5 . . ?
C2 O3 H3 109.5 . . ?
C9 O6 Cu1 118.0(4) . . ?
C11 O7 Cu1 115.6(4) . . ?
C11 O8 Cu2 120.1(5) . . ?
Cu2 O9 H9A 108.3 . . ?
Cu2 O9 H9B 113.5 . . ?
H9A O9 H9B 103.4 . . ?
H10C O10 H10D 109.4 . . ?
H11A O11 H11B 109.4 . . ?
H12C O12 H12D 104.4 . . ?
H13A O13 H13B 109.4 . . ?
H14A O14 H14B 109.4 . . ?
C7 N1 Cu1 111.2(4) . . ?
C7 N1 C10 115.1(5) . . ?
C7 N1 C12 115.7(5) . . ?
C10 N1 Cu1 101.7(4) . . ?
C10 N1 C12 108.2(5) . . ?
C12 N1 Cu1 103.3(4) . . ?
O1 C1 C3 114.8(6) . . ?
O2 C1 O1 123.8(7) . . ?
O2 C1 C3 121.4(7) . . ?
O3 C2 C5 115.9(6) . . ?
O4 C2 O3 125.3(7) . . ?
O4 C2 C5 118.8(6) . . ?
C4 C3 C1 117.2(6) . . ?
C4 C3 C8 120.7(6) . . ?
C8 C3 C1 122.1(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C2 121.7(6) . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 C2 117.7(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(6) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 N1 119.5(6) . . ?
C6 C7 C8 119.0(6) . . ?
C8 C7 N1 121.5(5) . . ?
C3 C8 C7 120.1(6) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O5 C9 O6 123.4(6) . . ?
O5 C9 C10 117.8(6) . . ?
O6 C9 C10 118.6(6) . . ?
N1 C10 C9 112.5(5) . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O7 C11 O8 124.7(6) . . ?
O7 C11 C12 119.7(6) . . ?
O8 C11 C12 115.6(6) . . ?
N1 C12 C11 109.3(5) . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
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 O6 1.933(4) 2_655 ?
Cu1 O6 1.933(4) . ?
Cu1 O7 2.140(5) . ?
Cu1 O7 2.140(5) 2_655 ?
Cu1 N1 2.264(6) 2_655 ?
Cu1 N1 2.264(6) . ?
Cu2 O8 1.940(5) . ?
Cu2 O8 1.940(5) 5_656 ?
Cu2 O9 1.951(5) . ?
Cu2 O9 1.951(5) 5_656 ?
O1 H1 0.8200 . ?
O1 C1 1.316(9) . ?
O2 C1 1.217(9) . ?
O3 H3 0.8200 . ?
O3 C2 1.262(8) . ?
O4 C2 1.248(9) . ?
O5 C9 1.246(8) . ?
O6 C9 1.274(8) . ?
O7 C11 1.242(8) . ?
O8 C11 1.257(8) . ?
O9 H9A 0.8702 . ?
O9 H9B 0.8679 . ?
O10 H10C 0.8507 . ?
O10 H10D 0.8500 . ?
O11 H11A 0.8504 . ?
O11 H11B 0.8478 . ?
O12 H12C 0.8501 . ?
O12 H12D 0.8509 . ?
O13 H13A 0.8507 . ?
O13 H13B 0.8497 . ?
O14 H14A 0.8494 . ?
O14 H14B 0.8498 . ?
O16 O16 0.73(8) 2_656 ?
O17 O17 0.87(7) 2_656 ?
N1 C7 1.446(8) . ?
N1 C10 1.476(8) . ?
N1 C12 1.494(8) . ?
C1 C3 1.492(9) . ?
C2 C5 1.500(9) . ?
C3 C4 1.376(9) . ?
C3 C8 1.383(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(9) . ?
C5 C6 1.403(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(9) . ?
C7 C8 1.401(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.515(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.518(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
