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_7044943
_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         'C40 H28 N8 Zn, 2(B F4), 2(C H4 O)'
_chemical_formula_sum            'C42 H36 B2 F8 N8 O2 Zn'
_chemical_formula_weight         923.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 97.265(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2863(8)
_cell_length_b                   13.1735(6)
_cell_length_c                   16.2124(6)
_cell_measurement_reflns_used    17754
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      1.80
_cell_volume                     4721.6(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '2-circle goniometer'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         1.799
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_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
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0636P)^2^+4.5795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3419
_reflns_number_total             4199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03758a2.cif
_cod_data_source_block           sv-2-28
_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_original_formula_sum        ' C42 H36 B2 F8 N8 O2 Zn'
_cod_database_code               7044943
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              2774
_shelx_fab_checksum              31382