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_7044947
_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(C H2 Cl2)'
_chemical_formula_sum            'C56 H46 Cd Cl4 N8 O6 S2'
_chemical_formula_weight         1245.34
_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_date             2016-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.281(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2922(9)
_cell_length_b                   22.5731(13)
_cell_length_c                   13.4673(12)
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.76
_cell_volume                     2820.2(4)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1080
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35509
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.192
_diffrn_reflns_theta_max         25.192
_diffrn_reflns_theta_min         1.763
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7259
_exptl_absorpt_correction_T_min  0.4595
_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            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2106
_reflns_number_total             5004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03758a2.cif
_cod_data_source_block           sv-1-47
_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_database_code               7044947
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C18(H18), C1(H1), C20(H20), C19(H19), C9(H9), C6(H6),
 C16(H16), C8(H8), C13(H13), C14(H14), C7(H7), C24(H24), C15(H15), C26(H26),
 C23(H23), C27(H27)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'