Structural diversity and photo-physical and magnetic properties of dimeric to 1D polymeric coordination polymers of lighter lanthanide(iii) dinitrobenzoates.
Jassal, Amanpreet Kaur; Sran, Balkaran Singh; Suffren, Yan; Bernot, Kevin; Pointillart, Fabrice; Cador, Olivier; Hundal, Geeta; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4722–4732; doi:10.1039/c7dt04596d

data_7045724
_publ_section_title
;
 Structural diversity and photo-physical and magnetic properties of
 dimeric to 1D polymeric coordination polymers of lighter lanthanide(iii)
 dinitrobenzoates.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4722
_journal_page_last               4732
_journal_paper_doi               10.1039/c7dt04596d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C21 H13 Eu N6 O20, H2 O'
_chemical_formula_sum            'C21 H15 Eu N6 O21'
_chemical_formula_weight         839.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.024(8)
_cell_angle_beta                 90.136(9)
_cell_angle_gamma                94.491(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2090(17)
_cell_length_b                   11.329(2)
_cell_length_c                   13.664(3)
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.22
_cell_volume                     1365.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.1742
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28187
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.810
_diffrn_reflns_theta_min         1.551
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.489
_refine_diff_density_min         -6.413
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8849
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.2518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5676
_reflns_number_total             8849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04596d2.cif
_cod_data_source_block           Eu_35DNb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045715--7045724.cif.
;
_cod_original_cell_volume        1365.5(4)
_cod_database_code               7045724
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              11803