A series of three-dimensional lanthanide(iii) coordination polymers of 2,5-dihydroxy-1,4-benzenedicarboxylic acid based on dinuclear lanthanide units
Wang, Yu-Ling; Jiang, Yun-Liang; Liu, Qing-Yan; Tan, Yan-Xi; Wei, Jia-Jia; Zhang, Jian; CrystEngComm 13 (2011) 4981–; doi:10.1039/c1ce05069a

data_7206192
_publ_section_title
;
 A series of three-dimensional lanthanide(iii) coordination polymers of
 2,5-dihydroxy-1,4-benzenedicarboxylic acid based on dinuclear
 lanthanide units
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4981
_journal_paper_doi               10.1039/c1ce05069a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C42 H54 Er2 N6 O24'
_chemical_formula_weight         1361.43
_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
_cell_angle_alpha                103.1840(10)
_cell_angle_beta                 111.1470(10)
_cell_angle_gamma                96.5660(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5507(9)
_cell_length_b                   10.9265(10)
_cell_length_c                   12.8978(11)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.23
_cell_volume                     1318.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8303
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0418P)^2^+1.5643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                5363
_reflns_number_total             6100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05069a.txt
_cod_data_source_block           {[Er2(DHBDC)3(DMF)4](DMF)2}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206192