Tetrakis(μ-<small>DL</small>-alanine-<i>O</i>:<i>O</i>')octaaquadierbium(III) Hexaperchlorate
Hu, N.-H.; Wang, Z.-L.; Niu, C.-J.; Ni, J.-Z.; Acta Crystallographica Section C 51 (1995) 1565–1568; doi:10.1107/S0108270194013752

data_2003801
_publ_section_title
;Tetrakis(\m-<small>DL</small>-alanine-<i>O</i>:<i>O</i>')octaaquadierbium(III)
 Hexaperchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1565
_journal_page_last               1568
_journal_paper_doi               10.1107/S0108270194013752
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H44 Cl6 Er2 N4 O40'
_chemical_formula_sum            'C12 H44 Cl6 Er2 N4 O40'
_chemical_formula_weight         1431.72
_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_type_scat_source           IntTabIV
_cell_angle_alpha                117.10(2)
_cell_angle_beta                 114.48(2)
_cell_angle_gamma                77.16(2)
_cell_formula_units_Z            1
_cell_length_a                   11.028(2)
_cell_length_b                   11.308(3)
_cell_length_c                   10.988(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      2.8
_cell_volume                     1109.2(5)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5100
_diffrn_reflns_theta_max         27.0
_diffrn_standards_decay_%        <1.4
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.37
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.14
_exptl_crystal_description       columnar
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4146
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          4146
_reflns_number_total             4843
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            kh1001.cif
_cod_data_source_block           kh1001a
_cod_depositor_comments
;
 Correcting the summary chemical formula by changing it from
 'Cl2 H44 Cl6 Er2 N4 O40' to 'C12 H44 Cl6 Er2 N4 O40'.

 Antanas Vaitkus,
 2018-07-06

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1109.3(5)
_cod_original_formula_sum        'Cl2 H44 Cl6 Er2 N4 O40'
_cod_database_code               2003801