Lanthanide coordination polymers with pyridyl-N-oxide or carboxylate functionalised host ligands
Henkelis, James J.; Ronson, Tanya K.; Hardie, Michaele J.; CrystEngComm 16 (2014) 3688–; doi:10.1039/c3ce40776d

data_7214342
_publ_section_title
;
 Lanthanide coordination polymers with pyridyl-N-oxide or carboxylate
 functionalised host ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3688
_journal_paper_doi               10.1039/c3ce40776d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C55.5 H60.5 Eu N2.5 O16.5'
_chemical_formula_weight         1178.52
_chemical_name_systematic
; 
 [Aquodimethylformamide{(+-)-2,7,12-Trimethoxy-3,8,13-tris(4-
phenylcarboxylic acid methoxy)-10,15-dihydro-5H- tribenzo[a,d,g]
cyclononatriene}europium(III) dimethylformamide hydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.082(4)
_cell_angle_beta                 70.013(3)
_cell_angle_gamma                61.718(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2284(10)
_cell_length_b                   14.7501(11)
_cell_length_c                   16.4083(12)
_cell_measurement_temperature    150(2)
_cell_volume                     2837.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9928
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+19.9926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                9299
_reflns_number_total             9928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40776d.txt
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55.50 H60.50 Eu N2.50 O16.50'
_cod_database_code               7214342