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_7045719
_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         'C42 H18 N12 O40 Sm2'
_chemical_formula_sum            'C42 H18 N12 O40 Sm2'
_chemical_formula_weight         1631.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 92.811(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8390(14)
_cell_length_b                   47.454(6)
_cell_length_c                   9.2030(9)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.58
_cell_volume                     5600.3(11)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0798
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            26340
_diffrn_reflns_point_group_measured_fraction_full 0.804
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needles
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Flack x determined using 2172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0757P)^2^+3.9381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_full    0.607
_reflns_Friedel_fraction_max     0.488
_reflns_number_gt                7653
_reflns_number_total             10017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04596d2.cif
_cod_data_source_block           Sm_24DNb
_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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045715--7045724.cif.
;
_cod_database_code               7045719
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              5752