Hydrothermal synthesis of six new lanthanides coordination polymers based on 1-H-benzimidazole-5-carboxylic acid: Structure, Hirshfeld analysis, thermal and spectroscopic properties
Boukhemis, Ouafa; Bendjeddou, Lamia; Platas-Iglesias, Carlos; Esteban-Gómez, David; Carcelli, Mauro; Merazig, Hocine; Inorganica Chimica Acta 510 (2020) 119740–; doi:10.1016/j.ica.2020.119740

data_1564291
_publ_section_title
;
 Hydrothermal synthesis of six new lanthanides coordination polymers based
 on 1-H-benzimidazole-5-carboxylic acid: Structure, Hirshfeld analysis,
 thermal and spectroscopic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119740
_journal_paper_doi               10.1016/j.ica.2020.119740
_journal_volume                  510
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H17 Gd N6 O7'
_chemical_formula_sum            'C24 H17 Gd N6 O7'
_chemical_formula_weight         658.69
_chemical_name_systematic
;
Catena-Poly [aqua( \m3-1H-benzimidazole-5-carboxylato \k4 N:O^5^ ,O^5^', O^5^')
( \m2-1H-benzimidazole-5-carboxylato \k2 O^5^ ,O^5^') (
\m2-1H-benzimidazole-5-carboxylato \k2 O^5^ ,O^5^')gadolinium(III)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.662(1)
_cell_angle_beta                 97.485(1)
_cell_angle_gamma                109.596(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8513(2)
_cell_length_b                   11.7031(2)
_cell_length_c                   12.2157(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      2.52
_cell_volume                     1127.64(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012), 
Mercury (Version 1.4; Macrae <i>et al.</i>, 2006) and POVRay
(Persistence of Vision Team, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al, 2003)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25021
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0252 after correction.
The Ratio of minimum to maximum transmission is 0.8295.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0147P)^2^+0.6688P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                5460
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-510-119740.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C24 H17 Gd N6 O7 '
_cod_database_code               1564291