Yttrium salicylate tetrahydrate
Ma, J.-F.; Jin, Z.-S.; Ni, Z.-J.; Acta Crystallographica Section C 50 (1994) 1010–1012; doi:10.1107/S0108270193012879

data_2009821
_publ_section_title
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 Yttrium salicylate tetrahydrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1010
_journal_page_last               1012
_journal_paper_doi               10.1107/S0108270193012879
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C42 H38 O22 Y2,4(H2 O)'
_chemical_formula_sum            'C42 H46 O26 Y2'
_chemical_formula_weight         1144.62
_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                88.39(2)
_cell_angle_beta                 115.83(2)
_cell_angle_gamma                80.93(2)
_cell_formula_units_Z            1
_cell_length_a                   9.963(3)
_cell_length_b                   14.344(4)
_cell_length_c                   9.464(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      2.5
_cell_volume                     1195.0(6)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4659
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        <3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.59
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.38
_refine_ls_goodness_of_fit_obs   1.236
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2815
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=[\s^2^(F~o~) + 0.00073(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2815
_reflns_number_total             4307
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            ab1097.cif
_cod_data_source_block           ab1097_structure_1_of_1
_cod_depositor_comments
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 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F~o~) +
0.00073(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=[\s^2^(F~o~) + 0.00073(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1195.0(5)
_cod_database_code               2009821