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_7044271
_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         'C16 H14 N2 O13 Tb, H2 O, C10 H9 N2'
_chemical_formula_sum            'C26 H25 N4 O14 Tb'
_chemical_formula_weight         776.41
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.622(2)
_cell_angle_beta                 95.609(2)
_cell_angle_gamma                113.432(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9023(3)
_cell_length_b                   11.4881(3)
_cell_length_c                   13.1686(4)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.730
_cell_measurement_theta_min      3.733
_cell_volume                     1385.36(8)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14757
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0324P)^2^+1.7943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4627
_reflns_number_total             4865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02974h2.cif
_cod_data_source_block           tb
_cod_original_cell_volume        1385.36(7)
_cod_database_code               7044271
_shelx_shelxl_version_number     2014/7
_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)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'