Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
Carter, Damien J.; Raiteri, Paolo; Barnard, Keith R.; Gielink, Rhian; Mocerino, Mauro; Skelton, Brian W.; Vaughan, Jamila G.; Ogden, Mark I.; Rohl, Andrew L.; CrystEngComm 19 (2017) 2207–; doi:10.1039/C6CE02535H

data_7228221
_publ_section_title
;
 Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2207
_journal_paper_doi               10.1039/C6CE02535H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C18 H20 Cu N2 O4'
_chemical_formula_sum            'C18 H20 Cu N2 O4'
_chemical_formula_weight         391.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-27T08:43:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-25 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                71.541(7)
_cell_angle_beta                 79.573(6)
_cell_angle_gamma                85.986(6)
_cell_formula_units_Z            1
_cell_length_a                   6.2433(4)
_cell_length_b                   8.0884(6)
_cell_length_c                   8.6219(7)
_cell_measurement_reflns_used    3434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.082
_cell_measurement_theta_min      4.203
_cell_volume                     406.13(5)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0322651
_diffrn_orient_matrix_UB_12      0.0383965
_diffrn_orient_matrix_UB_13      -0.0785481
_diffrn_orient_matrix_UB_21      -0.0317514
_diffrn_orient_matrix_UB_22      0.0772137
_diffrn_orient_matrix_UB_23      0.0209496
_diffrn_orient_matrix_UB_31      0.1062908
_diffrn_orient_matrix_UB_32      0.0333533
_diffrn_orient_matrix_UB_33      -0.0336355
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7403
_diffrn_reflns_theta_full        36.5
_diffrn_reflns_theta_max         37.2
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
    CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
         model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897

;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             203
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                3705
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ce02535h2.cif
_cod_data_source_block           mojv118c_100k
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7228221