Atomic resolution of structural changes in elastic crystals of copper(II) acetylacetonate
Anna Worthy; Arnaud Grosjean; Michael C. Pfrunder; Yanan Xu; Cheng Yan; Grant Edwards; Jack K. Clegg; John C. McMurtrie; Nature Chemistry 10 (2018) 65–69; doi:10.1038/nchem.2848

data_1551121
_publ_section_title
;
 Atomic resolution of structural changes in elastic crystals of copper(II)
 acetylacetonate
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              65
_journal_page_last               69
_journal_paper_doi               10.1038/nchem.2848
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C10 H14 Cu O4'
_chemical_formula_sum            'C10 H14 Cu O4'
_chemical_formula_weight         261.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.268(2)
_cell_length_b                   4.6740(9)
_cell_length_c                   11.227(2)
_cell_measurement_reflns_used    284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.576
_cell_measurement_theta_min      9.670
_cell_volume                     538.28(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'Known Structure'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.186
_diffrn_measured_fraction_theta_max 0.187
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.186
_diffrn_reflns_Laue_measured_fraction_max 0.187
_diffrn_reflns_number            284
_diffrn_reflns_point_group_measured_fraction_full 0.186
_diffrn_reflns_point_group_measured_fraction_max 0.187
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.576
_diffrn_reflns_theta_min         9.670
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       needle
_exptl_crystal_F_000             270
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+3.5737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                251
_reflns_number_total             284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2848-s5-e.cif
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        538.28(19)
_cod_database_code               1551121
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.237
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              40680
_shelx_hkl_checksum              48356
_olex2_submission_special_instructions 'No special instructions were received'