Pressure-and Temperature Induced Phase Transitions, Piezochromism, NLC Behaviour and Pressure Controlled Jahn-Teller Switching in a Cu-based Framework
McMonagle, Charlie; Comar, Priyanka; Nichol, Gary Stephen; Allan, David Robert; Barreda-Argūeso, José A; Gonzalez, Jesus Antonio; Rodriguez, Fernando; Valiente, Rafael; Turner, Gemma; Brechin, Euan K.; Moggach, Stephen A.; Chemical Science  (2020) –; doi:10.1039/D0SC03229H

data_1558698
_publ_section_title
;
 Pressure-and Temperature Induced Phase Transitions, Piezochromism, NLC
 Behaviour and Pressure Controlled Jahn-Teller Switching in a Cu-based
 Framework
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03229H
_journal_year                    2020
_chemical_formula_moiety         'C18 H16 Cu N2 O4'
_chemical_formula_sum            'C18 H16 Cu N2 O4'
_chemical_formula_weight         193.94
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-05-19
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2020-06-09 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.038(3)
_cell_length_b                   26.038(3)
_cell_length_c                   7.7843(10)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      3
_cell_volume                     4570.5(9)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3353
_diffrn_reflns_theta_full        14.146
_diffrn_reflns_theta_max         18.861
_diffrn_reflns_theta_min         3.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1791
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         670
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.0000774
_refine_ls_shift/su_mean         0.0000114
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.15P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2639
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2639
_reflns_limit_h_max              10
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                493
_reflns_number_total             675
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.29
_oxford_diffrn_Wilson_scale      5466.96
_oxford_refine_ls_r_factor_ref   0.1054
_oxford_refine_ls_scale          0.017501(7)
_oxford_reflns_number_all        670
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ST6119_0m in R-3'
_cod_data_source_file            d0sc03229h2.cif
_cod_data_source_block           Pent_029_Lab
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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_original_cell_volume        4570.4(10)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_database_code               1558698
_platon_squeeze_void_probe_radius 1.20