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_1562041
_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         'C38 H26 Br3 Co2 N7 O7, H2O'
_chemical_formula_sum            'C38 H28 Br3 Co2 N7 O8'
_chemical_formula_weight         1068.26
_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                86.196(4)
_cell_angle_beta                 72.141(4)
_cell_angle_gamma                77.692(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3778(5)
_cell_length_b                   12.2675(7)
_cell_length_c                   15.2299(7)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2980
_cell_measurement_theta_min      3.6920
_cell_volume                     1976.81(18)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14119
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    10.651
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick-like
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0817P)^2^+7.4102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                5899
_reflns_number_total             6869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-297.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1976.81(17)
_cod_database_code               1562041