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_7215790
_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_formula_moiety         'C12 H6 Br2 Cd N2 O4'
_chemical_formula_sum            'C12 H6 Br2 Cd N2 O4'
_chemical_formula_weight         514.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0504(3)
_cell_length_b                   9.9837(2)
_cell_length_c                   24.8139(5)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.67
_cell_volume                     2927.45(11)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg.  \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.966
_exptl_absorpt_correction_T_max  0.5426
_exptl_absorpt_correction_T_min  0.2748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+3.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                2730
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00300d1.cif
_cod_data_source_block           gt28
_cod_depositor_comments
'Adding full bibliography for 7215786--7215794.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7215790