Crystal structures, topological analysis and luminescence properties of three coordination polymers based on a semi-rigid ligand and N-donor ligand linkers
Liu, Xiaobin; Xiao, Zhenyu; Huang, Ao; Wang, Wen; Zhang, Liangliang; Wang, Rongming; Sun, Daofeng; New J. Chem. 40 (2016) 5957–; doi:10.1039/C6NJ00180G

data_7055634
_publ_section_title
;
 Crystal structures, topological analysis and luminescence properties of
 three coordination polymers based on a semi-rigid ligand and N-donor
 ligand linkers
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5957
_journal_paper_doi               10.1039/C6NJ00180G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C25 H16 N O4 Zn'
_chemical_formula_sum            'C25 H16 N O4 Zn'
_chemical_formula_weight         459.76
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.161(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9468(10)
_cell_length_b                   9.1029(3)
_cell_length_c                   26.8693(10)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.7790
_cell_measurement_theta_min      4.1090
_cell_volume                     5257.1(4)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.960
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0940P)^2^+3.9520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4148
_reflns_number_total             4689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj00180g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055633--7055635.cif.'
_cod_database_code               7055634
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C13(H13), C12(H12), C18(H18), C6(H6), C19(H19), C24(H24),
 C22(H22), C20(H20), C2(H2), C17(H17), C21(H21), C10(H10), C9(H9), C7(H7)
;
_shelx_res_checksum              18323
_shelx_fab_checksum              33785
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'