Syntheses, crystal structures, and properties of new metal‒5-bromonicotinate coordination polymers
Li, Wenjie; Li, Guoting; Lv, Lulu; Zhao, Hong; Wu, Benlai; Journal of Solid State Chemistry 225 (2015) 297–304; doi:10.1016/j.jssc.2015.01.002

data_1562040
_publ_section_title
;
 Syntheses, crystal structures, and properties of new
 metal--5-bromonicotinate coordination polymers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              297
_journal_page_last               304
_journal_paper_doi               10.1016/j.jssc.2015.01.002
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C16 H13 Br N3 Ni O4, C6 H3 Br O2, 4.5(H2O)'
_chemical_formula_sum            'C22 H27 Br2 N4 Ni O10.5'
_chemical_formula_weight         734.01
_chemical_name_common            'C22 H27 Br2 N4 Ni O10.50'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.396(6)
_cell_angle_beta                 82.883(5)
_cell_angle_gamma                72.256(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5038(6)
_cell_length_b                   13.1974(8)
_cell_length_c                   13.3924(8)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0570
_cell_measurement_theta_min      3.2470
_cell_volume                     1430.30(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0391
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+1.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3905
_reflns_number_total             4989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-297.cif
_cod_data_source_block           III
_cod_original_cell_volume        1430.30(15)
_cod_original_formula_sum        'C22 H27 Br2 N4 Ni O10.50'
_cod_database_code               1562040