Constructions of a Set of New Lanthanide-Based Coordination Polymers with Hatza Ligands (Hatza = 5-Aminotetrazole−1-Acetic Acid)
Li, Qiao-Yun; Yang, Gao-Wen; Tang, Xiao-Yan; Ma, Yun-Sheng; Yao, Wen; Zhou, Feng; Chen, Juan; Zhou, Hao; Crystal Growth & Design 10 (2010) 165–; doi:10.1021/cg900807t

data_4502254
_publ_section_title
;
 Constructions of a Set of New Lanthanide-Based Coordination Polymers with
 Hatza Ligands (Hatza = 5-Aminotetrazole&#x2212;1-Acetic Acid)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              165
_journal_paper_doi               10.1021/cg900807t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C6 H14 Gd N10 O7, Cl'
_chemical_formula_sum            'C6 H14 Cl Gd N10 O7'
_chemical_formula_weight         530.97
_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                60.41(3)
_cell_angle_beta                 76.80(3)
_cell_angle_gamma                86.80(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3156(19)
_cell_length_b                   10.118(2)
_cell_length_c                   10.184(2)
_cell_measurement_temperature    291(2)
_cell_volume                     810.8(4)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8526
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.4793
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.0149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                3462
_reflns_number_total             3704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900807t_si_005.cif
_cod_data_source_block           t
_cod_database_code               4502254