Dual crystalline-amorphous salen-metal complexes behave like nematic droplets with AIEgens vistas.
Damoc, Madalin; Stoica, Alexandru-Constantin; Dascalu, Mihaela; Asandulesa, Mihai; Shova, Sergiu; Cazacu, Maria; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt01980e

data_7708300
_publ_section_title
;
 Dual crystalline-amorphous salen-metal complexes behave like nematic
 droplets with AIEgens vistas.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt01980e
_journal_year                    2021
_chemical_formula_moiety         '2(C24 H30 Cl4 N2 Ni O3 Si2)'
_chemical_formula_sum            'C48 H60 Cl8 N4 Ni2 O6 Si4'
_chemical_formula_weight         1302.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-01 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.105(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2553(12)
_cell_length_b                   23.7162(17)
_cell_length_c                   17.6798(13)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6640
_cell_measurement_theta_min      1.7840
_cell_volume                     6079.8(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     33.00  65.00   1.00    6.00    --   17.79-178.00 -60.00   32
  2  \w     10.00  74.00   1.00    6.00    --   17.79  57.00  30.00   64
  3  \w      3.00  84.00   1.00    6.00    --   17.79  57.00 -60.00   81
  4  \w     60.00  85.00   1.00    6.00    --   17.79  77.00-120.00   25
  5  \w     35.00  89.00   1.00    6.00    --   17.79 178.00-120.00   54
  6  \w     38.00  75.00   1.00    6.00    --   17.79 178.00 150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254650000
_diffrn_orient_matrix_UB_12      0.0017191000
_diffrn_orient_matrix_UB_13      0.0409817000
_diffrn_orient_matrix_UB_21      0.0382884000
_diffrn_orient_matrix_UB_22      -0.0128383000
_diffrn_orient_matrix_UB_23      -0.0077308000
_diffrn_orient_matrix_UB_31      0.0166871000
_diffrn_orient_matrix_UB_32      0.0269889000
_diffrn_orient_matrix_UB_33      -0.0063007000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31505
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.485
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0727
_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^)+(0.0359P)^2^+5.0777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6217
_reflns_number_total             10737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01980e2.cif
_cod_data_source_block           md_4276_mada
_cod_database_code               7708300
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C30H30N2Cl2Si2Ni2
_chemical_oxdiff_usercomment     DS-109
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.610
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3A(0.082) H5A(0.06) H7A(0.065) H8AA(0.067) H8AB(0.067)
 H9AA(0.065) H9AB(0.065) H10E(0.076) H10F(0.076) H11D(0.173) H11E(0.173)
 H11F(0.173) H12D(0.145) H12E(0.145) H12F(0.145) H13D(0.149) H13E(0.149)
 H13F(0.149) H14D(0.165) H14E(0.165) H14F(0.165) H15C(0.074) H15D(0.074)
 H16C(0.074) H16D(0.074) H17C(0.067) H17D(0.067) H18A(0.065) H20A(0.083)
 H22A(0.091) H3B(0.093) H5B(0.085) H7B(0.077) H8BA(0.08) H8BB(0.08) H8BC(0.08)
 H8BD(0.08) H9BA(0.084) H9BB(0.084) H9XA(0.084) H9XB(0.084) H10A(0.084)
 H10B(0.084) H10C(0.084) H10D(0.084) H11A(0.218) H11B(0.218) H11C(0.218)
 H12A(0.165) H12B(0.165) H12C(0.165) H13A(0.201) H13B(0.201) H13C(0.201)
 H14A(0.196) H14B(0.196) H14C(0.196) H15A(0.082) H15B(0.082) H16A(0.074)
 H16B(0.074) H17A(0.069) H17B(0.069) H18B(0.063) H20B(0.064) H22B(0.086)
 Fixed X: H3A(0.339772) H5A(0.405547) H7A(0.441648) H8AA(0.457399)
 H8AB(0.375437) H9AA(0.46877) H9AB(0.507339) H10E(0.576818) H10F(0.61937)
 H11D(0.772648) H11E(0.803764) H11F(0.818504) H12D(0.716249) H12E(0.702123)
 H12F(0.616788) H13D(0.746022) H13E(0.680426) H13F(0.676296) H14D(0.556177)
 H14E(0.594257) H14F(0.662745) H15C(0.435245) H15D(0.464206) H16C(0.485186)
 H16D(0.492377) H17C(0.331915) H17D(0.35264) H18A(0.240376) H20A(0.124793)
 H22A(0.09675) H3B(0.579634) H5B(0.407105) H7B(0.25326) H8BA(0.118892)
 H8BB(0.114666) H8BC(0.130684) H8BD(0.090877) H9BA(-0.00655) H9BB(0.076508)
 H9XA(0.033135) H9XB(-0.023016) H10A(0.015751) H10B(0.080557) H10C(0.078757)
 H10D(0.012728) H11A(-0.032162) H11B(-0.112195) H11C(-0.134123) H12A(-0.231573)
 H12B(-0.193663) H12C(-0.173586) H13A(0.029959) H13B(-0.076665) H13C(-0.022894)
 H14A(-0.154962) H14B(-0.207249) H14C(-0.171216) H15A(0.036975) H15B(0.04096)
 H16A(0.148702) H16B(0.155661) H17A(0.214816) H17B(0.277853) H18B(0.172418)
 H20B(0.140624) H22B(0.078566)
 Fixed Y: H3A(0.555071) H5A(0.398483) H7A(0.378638) H8AA(0.344191)
 H8AB(0.357374) H9AA(0.42748) H9AB(0.366395) H10E(0.439845) H10F(0.381296)
 H11D(0.488152) H11E(0.427212) H11F(0.477629) H12D(0.423475) H12E(0.368934)
 H12F(0.399348) H13D(0.603349) H13E(0.65414) H13F(0.624821) H14D(0.540797)
 H14E(0.602637) H14F(0.551667) H15C(0.5631) H15D(0.626428) H16C(0.566496)
 H16D(0.631975) H17C(0.635772) H17D(0.612148) H18A(0.589622) H20A(0.557137)
 H22A(0.391217) H3B(0.237422) H5B(0.281733) H7B(0.308138) H8BA(0.342374)
 H8BB(0.394907) H8BC(0.366538) H8BD(0.385329) H9BA(0.316185) H9BB(0.274191)
 H9XA(0.338102) H9XB(0.348446) H10A(0.312502) H10B(0.260931) H10C(0.248838)
 H10D(0.259171) H11A(0.144625) H11B(0.169831) H11C(0.14197) H12A(0.253622)
 H12B(0.280632) H12C(0.309354) H13A(0.137737) H13B(0.127549) H13C(0.151958)
 H14A(0.253921) H14B(0.225154) H14C(0.287182) H15A(0.308039) H15B(0.277464)
 H16A(0.244646) H16B(0.218443) H17A(0.303579) H17B(0.28063) H18B(0.387194)
 H20B(0.485233) H22B(0.584725)
 Fixed Z: H3A(0.369384) H5A(0.451674) H7A(0.592177) H8AA(0.702741)
 H8AB(0.735946) H9AA(0.82017) H9AB(0.841628) H10E(0.749619) H10F(0.782454)
 H11D(0.830584) H11E(0.86192) H11F(0.921929) H12D(1.019886) H12E(0.967361)
 H12F(0.980531) H13D(0.93572) H13E(0.936189) H13F(0.855683) H14D(1.034656)
 H14E(1.047287) H14F(1.059938) H15C(0.872626) H15D(0.886448) H16C(0.756799)
 H16D(0.768314) H17C(0.749793) H17D(0.674082) H18A(0.791935) H20A(0.842711)
 H22A(0.874624) H3B(0.467583) H5B(0.256065) H7B(0.241686) H8BA(0.207445)
 H8BB(0.260014) H8BC(0.212024) H8BD(0.280186) H9BA(0.20044) H9BB(0.216721)
 H9XA(0.328689) H9XB(0.239151) H10A(0.342413) H10B(0.345045) H10C(0.291321)
 H10D(0.205059) H11A(0.25164) H11B(0.18108) H11C(0.253572) H12A(0.259251)
 H12B(0.194697) H12C(0.278227) H13A(0.507778) H13B(0.484542) H13C(0.56857)
 H14A(0.535519) H14B(0.454161) H14C(0.455702) H15A(0.501959) H15B(0.581217)
 H16A(0.485956) H16B(0.568887) H17A(0.631837) H17B(0.583459) H18B(0.615351)
 H20B(0.626512) H22B(0.434074)
;
_shelx_res_checksum              29490
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.878