Temperature-Induced Structural Transformations Accompanied by Changes in Magnetic Properties of Two Copper Coordination Polymers
Tu, Jing; Chen, Hongjuan; Tian, Hongju; Yu, Xiangyong; Zheng, Baishu; Zhang, Shaowei; Ma, Pengtao; CrystEngComm  (2020) –; doi:10.1039/D0CE00391C

data_7240343
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0121P)^2^+66.2333P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              57794
_shelx_hkl_checksum              40143
_olex2_submission_special_instructions 'No special instructions were received'