Two kinds of 2,4-dichlorobenzoate-based lanthanide coordination polymers tuned by 4,4′-bipyridine: Syntheses, structures, photoluminescence, and magnetism
Zhang, Ju-Wen; Wang, Cen-Ru; Liu, Wen-Hua; Xu, Shuang; Liu, Bin-Qiu; Inorganica Chimica Acta 508 (2020) 119648–; doi:10.1016/j.ica.2020.119648

data_1564624
_publ_section_title
;
 Two kinds of 2,4-dichlorobenzoate-based lanthanide coordination polymers
 tuned by 4,4&#x2032;-bipyridine: Syntheses, structures,
 photoluminescence, and magnetism
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119648
_journal_paper_doi               10.1016/j.ica.2020.119648
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C26 H15 Cl6 Gd N O7'
_chemical_formula_sum            'C26 H15 Cl6 Gd N O7'
_chemical_formula_weight         823.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2019-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                112.4890(10)
_cell_angle_beta                 104.1720(10)
_cell_angle_gamma                93.5290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7131(4)
_cell_length_b                   13.4379(7)
_cell_length_c                   14.8739(7)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.378
_cell_measurement_theta_min      2.448
_cell_volume                     1536.52(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11153
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_refine_diff_density_max         2.106
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7599
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0494P)^2^+5.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6840
_reflns_number_total             7599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119648.cif
_cod_data_source_block           6
_cod_database_code               1564624
_shelx_shelxl_version_number     2018/3
_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. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7, Cl1A, C4A, C3A, Cl2, C5A, Cl2A, C7A, Cl1, C6A, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H10)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(H14)=FVAR(1)
 Sof(Cl1)=Sof(C7A)=Sof(H7AA)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(Cl1A)=FVAR(2)
5.a Riding coordinates:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C7A(H7AA),
 C6A(H6A), C4A(H4A)
;
_shelx_res_checksum              91684
_shelx_hkl_checksum              95842
_olex2_submission_special_instructions 'No special instructions were received'