Structure of [Yb(OH)(C~12~H~8~N~2~)~2~(H~2~O)~2~]~2~Cl~4~.2C~12~H~8~N~2~.CH~3~OH
Benetollo, F.; Bombieri, G.; Grillone, M. D.; Acta Crystallographica Section C 49 (1993) 1463–1465; doi:10.1107/S0108270193001131

data_2001438
_publ_section_title
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 Structure of
 [Yb(OH)(C~12~H~8~N~2~)~2~(H~2~O)~2~]~2~Cl~4~.2C~12~H~8~N~2~.CH~3~OH
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1463
_journal_page_last               1465
_journal_paper_doi               10.1107/S0108270193001131
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C73 H62 Cl4 N12 O7 Yb2'
_chemical_formula_weight         1707.27
_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                86.64(3)
_cell_angle_beta                 95.24(3)
_cell_angle_gamma                101.91(3)
_cell_formula_units_Z            1
_cell_length_a                   10.792(2)
_cell_length_b                   11.369(3)
_cell_length_c                   13.943(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1665.5(7)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6193
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.86
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      1.69
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.34
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     554
_refine_ls_number_reflns         5302
_refine_ls_R_factor_obs          0.0158
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.000251(F)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0173
_reflns_number_observed          5310
_reflns_number_total             5900
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1028.cif
_cod_data_source_block           na1028_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-22

 Marking atom 'C' as having the occupancy of 0.5 after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-22

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-22

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) +
0.000251(F)^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) + 0.000251(F)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001438