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_7044272
_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
'(C10 H9 N2), [Gd (H2 O)4 (C16 H6 N2 O9), (H2 O)'
_chemical_formula_sum            'C26 H25 Gd N4 O14'
_chemical_formula_weight         774.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.6658(8)
_cell_angle_beta                 95.5856(10)
_cell_angle_gamma                113.4215(8)
_cell_formula_units_Z            2
_cell_length_a                   11.0590(6)
_cell_length_b                   11.6279(7)
_cell_length_c                   13.3101(8)
_cell_measurement_reflns_used    6554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3241
_cell_measurement_theta_min      2.3093
_cell_volume                     1437.46(15)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.786
_refine_diff_density_min         -2.454
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                5778
_reflns_number_total             6612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt02974h2.cif
_cod_data_source_block           gd
_cod_database_code               7044272