Syntheses, structures and properties of 5-azotetrazolyl salicylic acid and its dilanthanide complexes.
Chen, Wen-Bin; Li, Zhi-Xin; Yu, Xin-Wei; Yang, Meng; Qiu, Yan-Xuan; Dong, Wen; Sun, Ya-Qiu; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9090–9097; doi:10.1039/c4dt00278d

data_7030856
_publ_section_title
;
 Syntheses, structures and properties of 5-azotetrazolyl salicylic acid
 and its dilanthanide complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9090
_journal_page_last               9097
_journal_paper_doi               10.1039/c4dt00278d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H46 N24 O26 Sm2'
_chemical_formula_weight         1483.65
_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                111.997(2)
_cell_angle_beta                 95.839(2)
_cell_angle_gamma                104.792(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6865(12)
_cell_length_b                   11.7997(14)
_cell_length_c                   13.1112(16)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.070
_cell_measurement_theta_min      1.72
_cell_volume                     1310.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10980
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.7549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                5071
_reflns_number_total             5770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00278d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7030851--7030857.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030856