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_7044945
_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
'C54 H42 Cd N8 O6 S2, 2(C2 H4 O), 2(C2 H4 O), 2(C H4 O)'
_chemical_formula_sum            'C64 H66 Cd N8 O12 S2'
_chemical_formula_weight         1315.76
_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                 91.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6432(3)
_cell_length_b                   13.3880(4)
_cell_length_c                   21.5624(6)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      1.52
_cell_volume                     3071.57(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37774
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.168
_diffrn_reflns_theta_max         25.168
_diffrn_reflns_theta_min         1.791
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9220
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_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            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       'hegonal plate'
_exptl_crystal_F_000             1364
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5455
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+9.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4506
_reflns_number_total             5455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03758a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_database_code               7044945
_shelx_shelxl_version_number     2016/6
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