Series anionic host coordination polymers based on azoxybenzene carboxylate: structures, luminescence and magnetic properties
Feng, Xun; Guo, Nan; Chen, Haipeng; Wang, Helin; Chen, Xin; Yue, Lingyun; Ng, Seik Weng; Liu, Xinfang; Ma, Lufang; Wang, Liya; Dalton Trans.  (2017) –; doi:10.1039/C7DT02974H

data_7044268
_publ_section_title
;
 Series anionic host coordination polymers based on azoxybenzene
 carboxylate: structures, luminescence and magnetic properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02974H
_journal_year                    2017
_chemical_formula_moiety
'[Eu (H2 O)4 (C16 H6 N2 O9)], (C10 H9 N2), (H2 O)'
_chemical_formula_sum            'C26 H25 Eu N4 O14'
_chemical_formula_weight         769.46
_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-2014/6
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.027(2)
_cell_angle_beta                 110.939(2)
_cell_angle_gamma                113.321(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8823(12)
_cell_length_b                   11.4591(12)
_cell_length_c                   14.1152(15)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8113
_cell_measurement_theta_min      2.3376
_cell_volume                     1378.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8558
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.105
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.754504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                4836
_reflns_number_total             6140
_cod_data_source_file            c7dt02974h2.cif
_cod_data_source_block           eu
_cod_database_code               7044268
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WB-O1W
 0.84 with sigma of 0.02
 O1W-H1WB
 0.83 with sigma of 0.02
 H1WA-O1W
 0.83 with sigma of 0.02
3.a Free rotating group:
 O5W(H5WA,H5WB)
3.b Rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
;
_shelxl_version_number           2014/6
_shelx_res_checksum              34312