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_7228222
_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         'C22 H30 N4 Ni O10 S2'
_chemical_formula_sum            'C22 H30 N4 Ni O10 S2'
_chemical_formula_weight         633.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-20T11:49:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.439(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8252(10)
_cell_length_b                   7.7396(3)
_cell_length_c                   15.3660(6)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.4555
_cell_measurement_theta_min      2.9429
_cell_volume                     1281.61(14)
_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 0.949
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0153411
_diffrn_orient_matrix_UB_12      0.0282306
_diffrn_orient_matrix_UB_13      -0.0436113
_diffrn_orient_matrix_UB_21      0.0151621
_diffrn_orient_matrix_UB_22      -0.0828202
_diffrn_orient_matrix_UB_23      -0.0156303
_diffrn_orient_matrix_UB_31      -0.0622104
_diffrn_orient_matrix_UB_32      -0.0271661
_diffrn_orient_matrix_UB_33      0.0022974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16842
_diffrn_reflns_theta_full        33.5
_diffrn_reflns_theta_max         34.55
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
         CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_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^+0.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                4585
_reflns_number_total             5188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ce02535h2.cif
_cod_data_source_block           mojvj9
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7228222