Structure of pentaaqua(<small>L</small>-serine)holmium(III) trichloride
Głowiak, T.; Dao, C. N.; Acta Crystallographica Section C 49 (1993) 1171–1173; doi:10.1107/S0108270192012514

data_2001624
_publ_section_title
;
 Structure of pentaaqua(<small>L</small>-serine)holmium(III)
 trichloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1171
_journal_page_last               1173
_journal_paper_doi               10.1107/S0108270192012514
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C3 H17 Cl3 Ho N O8'
_chemical_formula_weight         466.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.51(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.909(2)
_cell_length_b                   19.847(4)
_cell_length_c                   7.602(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1344.1(5)
_computing_cell_refinement       'XTL/XTLE (Syntex, 1976)'
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1988)'
_computing_structure_refinement  XTL/XTLE
_computing_structure_solution
;
XTL/XTLE [Patterson syntheses and difference Fourier methods (Syntex, 1976)]
;
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3168
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.58
_exptl_absorpt_correction_T_max  1.35
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.31
_exptl_crystal_density_meas      2.30
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_description       Columns
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.38
_refine_ls_goodness_of_fit_obs   4.171
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2863
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2863
_reflns_number_total             3168
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            sh1017.cif
_cod_data_source_block           sh1017_structure_1_of_1
_cod_depositor_comments
;
 Correcting the space group operator list by replacing the 'x+1,y,z'
 operator with the '-x,y+1/2,-z' operator.

 Antanas Vaitkus,
 2018-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1344.1
_cod_original_formula_sum        'C3 H17 Cl3 Ho1 N1 O8'
_cod_database_code               2001624