Lanthanide Coordination Polymers with "fsy-type" Topology Based on 4,4'-Azobenzoic Acid: Syntheses, Crystal Structures, and Magnetic Properties.
Zhang, Shaowei; Shi, Wei; Li, Leilei; Duan, Eryue; Cheng, Peng; Inorganic chemistry 53 (2014) 10340–10346; doi:10.1021/ic501395p

data_4341064
_publ_section_title
;
 Lanthanide Coordination Polymers with &quot;fsy-type&quot; Topology Based
 on 4,4'-Azobenzoic Acid: Syntheses, Crystal Structures, and Magnetic
 Properties.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10340
_journal_page_last               10346
_journal_paper_doi               10.1021/ic501395p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C54 H51 Gd2 N9 O15'
_chemical_formula_weight         1380.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.984(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2318(5)
_cell_length_b                   8.7252(3)
_cell_length_c                   20.7773(6)
_cell_measurement_reflns_used    6470
_cell_measurement_temperature    126.95(10)
_cell_measurement_theta_max      28.7430
_cell_measurement_theta_min      3.3630
_cell_volume                     2931.47(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126.95(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12730
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0351P)^2^+12.5505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                4449
_reflns_number_total             5100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501395p_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341062--4341068.cif.
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4341064