cis- and trans-9,10-di(1H-imidazol-1-yl)-anthracene based coordination polymers of Zn<sup>II</sup> and Cd<sup>II</sup>: synthesis, crystal structures and luminescence properties.
Vasylevskyi, Serhii I.; Regeta, Khrystyna; Ruggi, Albert; Petoud, Stéphane; Piguet, Claude; Fromm, Katharina M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 596–607; doi:10.1039/c7dt03758a

data_7044944
_publ_section_title
;
 cis- and trans-9,10-di(1H-imidazol-1-yl)-anthracene based coordination
 polymers of Zn<sup>II</sup> and Cd<sup>II</sup>: synthesis, crystal
 structures and luminescence properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              596
_journal_page_last               607
_journal_paper_doi               10.1039/c7dt03758a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H28 F6 N8 O4 Zn, 2(C4 H8 O2)'
_chemical_formula_sum            'C52 H44 F6 N8 O8 Zn'
_chemical_formula_weight         1088.32
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.256(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6068(5)
_cell_length_b                   18.0054(5)
_cell_length_c                   20.3919(7)
_cell_measurement_reflns_used    45392
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.13
_cell_volume                     4966.2(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            8867
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.513
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.103
_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     714
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0838
_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^)+(0.0495P)^2^+9.8151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6676
_reflns_number_total             8867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03758a2.cif
_cod_data_source_block           sv-2-rem_tw
_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_database_code               7044944
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details
;

STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270

;
_shelx_res_checksum              69545