<i>catena</i>-Poly[europium-tri-μ-4-methylbenzoato]
Jin, Qiong-Hua; Li, Xia; Zou, Ying-Quan; Yu, Kai-Bei; Acta Crystallographica Section C 57 (2001) 676–677; doi:10.1107/S0108270101003560

data_2012058
_publ_section_title
;
 <i>catena</i>-Poly[europium-tri-\m-4-methylbenzoato]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              676
_journal_page_last               677
_journal_paper_doi               10.1107/S0108270101003560
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '[Eu (C8 H7 O2)3]'
_chemical_formula_sum            'C24 H21 Eu O6'
_chemical_formula_weight         557.37
_chemical_name_systematic
;
catena-poly[europium(III)-tri-\m-4-methylbenzoato-O:O,O';O:O,O';O,O':O']
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   12.9880(10)
_cell_length_b                   21.823(2)
_cell_length_c                   23.542(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.38
_cell_measurement_theta_min      3.20
_cell_volume                     6672.0(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0198
_diffrn_reflns_av_sigmaI/netI    .0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13082
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        5.11
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_T_max  .6289
_exptl_absorpt_correction_T_min  .5705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Kopfman & Huber, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .808
_refine_diff_density_min         -.548
_refine_ls_extinction_coef       .000078(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .0305
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0597
_reflns_number_gt                8293
_reflns_number_total             11743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1129.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H63 Eu3 O18'
_cod_original_formula_weight         1672.10
_cod_original_formula_moiety         '[Eu3 (C8 H7 O2)9]'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012058