Synthesis, structure, topology and magnetic properties of new coordination polymers based on 5(‒Br/‒COOH)-substituted nicotinic acid
Nandi, Goutam; Thakuria, Ranjit; Titi, Hatem M.; Patra, Ranjan; Goldberg, Israel; CrystEngComm 16 (2014) 5244–; doi:10.1039/c4ce00300d

data_7215788
_publ_section_title
;
 Synthesis, structure, topology and magnetic properties of new
 coordination polymers based on 5(--Br/--COOH)-substituted nicotinic acid
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5244
_journal_paper_doi               10.1039/c4ce00300d
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C27 H23 N5 O14 Tb2'
_chemical_formula_sum            'C27 H23 N5 O14 Tb2'
_chemical_formula_weight         959.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5085(4)
_cell_length_b                   16.0156(8)
_cell_length_c                   27.9393(14)
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.93
_cell_volume                     3807.3(3)
_computing_cell_refinement       'Apex2, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'Saint, Bruker-AXS'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ApexDuo, Bruler-AXS'
_diffrn_measurement_method       '1 deg. \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'ImuS micro source'
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       needles
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
 The residual electron density accounts for the disordered DMF solvent
;
_refine_diff_density_max         2.133
_refine_diff_density_min         -2.505
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6494
_reflns_number_total             7745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00300d1.cif
_cod_data_source_block           gt26sq
_cod_depositor_comments
'Adding full bibliography for 7215786--7215794.cif.'
_cod_database_code               7215788
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.835