Aquatris(1,10-phenanthroline)(<i>trans</i>-2,3-dimethylacrylato)ytterbium(III)
Lu, Weimin; Wu, Bin; Wang, Lina; Lu, Yueqing; Acta Crystallographica Section C 56 (2000) 316–318; doi:10.1107/S0108270199016169

data_2010694
_publ_section_title
Aquatris(1,10-phenanthroline)(<i>trans</i>-2,3-dimethylacrylato)ytterbium(III)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              316
_journal_page_last               318
_journal_paper_doi               10.1107/S0108270199016169
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Yb (C5 H7 O2)3 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C27 H31 N2 O7 Yb'
_chemical_formula_sum            'C27 H31 N2 O7 Yb'
_chemical_formula_weight         668.59
_chemical_name_systematic
' Aquatris(trans-2,3-dimethylacrylato)(1,10-phenanthroline)ytterbium(III)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.512(3)
_cell_length_b                   20.472(10)
_cell_length_c                   14.412(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      13.93
_cell_volume                     2764.5(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
 (Molecular Structure Coprporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Coprporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
DIRDIF92 (Beurskens et al., 1992),
SHELXS86 (Sheldrick, 1985)
;
_diffrn_measurement_device_type  'AFC-7R four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5655
_diffrn_reflns_theta_max         25.50
_diffrn_standards_decay_%        5.66
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.43
_exptl_absorpt_correction_T_max  .504
_exptl_absorpt_correction_T_min  .377
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      1.64
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1332.00
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       '1.69042 \\times 10^-7^'
_refine_ls_extinction_method     'Secondary  extinction (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_ref   1.980
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3359
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)+4(Fo)^2^/\s^2^(Fo)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                3359
_reflns_number_total             5384
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            bm1371.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
68 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/\s^2^(Fo)+4(Fo)^2^/\s^2^(Fo)^2^' 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^(Fo)+4(Fo)^2^/\s^2^(Fo)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2764.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010694