Eight coordination compounds assembled from unexplored semi-rigid ether-based unsymmetrical tetracarboxylate and various dipyridyl ligands: structural variation, magnetic and photoluminescence properties
Yue, Qi; Wang, Yuan-Yuan; Hu, Xiao-Lu; Guo, Wei-Xiao; Gao, En-Qing; CrystEngComm  (2019) –; doi:10.1039/C9CE01128E

data_7233971
_publ_section_title
;
 Eight coordination compounds assembled from unexplored semi-rigid
 ether-based unsymmetrical tetracarboxylate and various dipyridyl ligands:
 structural variation, magnetic and photoluminescence properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01128E
_journal_year                    2019
_chemical_formula_sum            'C26 H15 N2 O9 Zn'
_chemical_formula_weight         564.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.0230(10)
_cell_angle_beta                 100.4670(10)
_cell_angle_gamma                105.7870(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4735(3)
_cell_length_b                   10.9015(3)
_cell_length_c                   11.9884(4)
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.31
_cell_volume                     1121.10(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13147
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.805
_exptl_absorpt_coefficient_mu    1.160
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0416P)^2^+0.7115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3555
_reflns_number_total             3931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01128e2.cif
_cod_data_source_block           4
_cod_database_code               7233971
_shelxl_version_number           2014-3
_shelx_res_checksum              1303