A coloring tool for spiropyrans: solid state metal‒organic complexation versus salification
Seiler, Vanessa Kristina; Robeyns, Koen; Tumanov, Nikolay; Cinčić, Dominik; Wouters, Johan; Champagne, Benoit; Leyssens, Tom; CrystEngComm 21 (2019) 4925–; doi:10.1039/C9CE00805E

data_7233058
_publ_section_title
;
 A coloring tool for spiropyrans: solid state metal--organic complexation
 versus salification
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4925
_journal_paper_doi               10.1039/C9CE00805E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C46 H42 Br4 N2 O2 Zn2, C3 H6 O'
_chemical_formula_sum            'C49 H48 Br4 N2 O3 Zn2'
_chemical_formula_weight         1163.27
_chemical_name_common
'dizinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(2-oxidonaphthalen-1-yl)ethenyl]-3H-indol-1-ium) tetrabromide acetone solvate'
_chemical_name_systematic
'dizinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(2-oxidonaphthalen-1-yl)ethenyl]-3H-indol-1-ium) propan-2-one tetrabromide'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4476(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.97440(14)
_cell_length_b                   12.9849(2)
_cell_length_c                   20.5608(3)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.9970
_cell_measurement_theta_min      4.2790
_cell_volume                     2395.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.1856
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur, Ruby, Gemini ultra
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12462
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.147
_diffrn_reflns_theta_max         67.147
_diffrn_reflns_theta_min         4.302
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.467
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.4599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3707
_reflns_number_total             4246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00805e2.cif
_cod_data_source_block           nt0380_Vanessa_SPB_ZnBr2
_cod_depositor_comments
'Adding full bibliography for 7233050--7233066.cif.'
_cod_original_cell_volume        2395.21(7)
_cod_database_code               7233058
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              55949