Terbium <i>p</i>-nitrobenzoate hydrate
Ma, J.-F.; Jin, Z.-S.; Ni, J.-Z.; Acta Crystallographica Section C 50 (1994) 1008–1010; doi:10.1107/S0108270193012934

data_2009822
_publ_section_title
;
 Terbium <i>p</i>-nitrobenzoate hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1008
_journal_page_last               1010
_journal_paper_doi               10.1107/S0108270193012934
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H17 N3 O14.5 Tb1'
_chemical_formula_sum            'C21 H17 N3 O14.5 Tb'
_chemical_formula_weight         1404.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                104.52(3)
_cell_angle_beta                 102.29(3)
_cell_angle_gamma                80.72(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4050(10)
_cell_length_b                   18.715(6)
_cell_length_c                   15.437(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      2.2
_cell_volume                     2553.3(11)
_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  0.0133
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9591
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.92
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.56
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     712
_refine_ls_number_reflns         6302
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+0.00046(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          6302
_reflns_number_total             7077
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            ab1099.cif
_cod_data_source_block           ab1099_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'P -1' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-05

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)+0.00046(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~)+0.00046(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2553.0(10)
_cod_original_formula_sum        'C21 H17 N3 O14.5 Tb1'
_cod_database_code               2009822