<i>catena</i>-Poly[{di-μ-isonicotinato-bis[diaquaisonicotinatoeuropium(III)]}-μ-isonicotinato-[diisonicotinatocopper(II)]-μ-isonicotinato]
Huang, Miao-Ling; Acta Crystallographica Section E 64 (2008) m1595–m1596; doi:10.1107/S1600536808038476

data_2220314
_publ_section_title
<i>catena</i>-Poly[{di-\m-isonicotinato-bis[diaquaisonicotinatoeuropium(III)]}-\m-isonicotinato-[diisonicotinatocopper(II)]-\m-isonicotinato]
_journal_coeditor_code           PV2118
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1595
_journal_page_last               m1596
_journal_paper_doi               10.1107/S1600536808038476
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Eu2 (C6 H4 N O2)8 (H2 O)4]'
_chemical_formula_moiety         'C48 H40 Cu Eu2 N8 O20'
_chemical_formula_sum            'C48 H40 Cu Eu2 N8 O20'
_chemical_formula_weight         1416.34
_chemical_name_systematic
;
catena-poly[{di-\m-isonicotinato-bis[diaquaisonicotinatoeuropium(III)]}-\m-
isonicotinato-[diisonicotinatocopper(II)]-\m-isonicotinato]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5218(9)
_cell_length_b                   15.0371(13)
_cell_length_c                   18.2850(16)
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.48
_cell_volume                     2612.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18387
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_T_max  0.5166
_exptl_absorpt_correction_T_min  0.3971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.365
_refine_ls_extinction_coef       0.00683(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+1.449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                4222
_reflns_number_total             4853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2118.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220314
_cod_database_fobs_code          2220314