Three coordination polymers based on 5-(1H-tetrazol-5-yl)isophthalic acid: Syntheses, structure, magnetic properties
Fan, Liming; Gao, Lingling; Ren, Guohua; Zhang, Jie; Huo, Liangqin; Wang, Xiaoqing; Niu, Xiaoyan; Hu, Tuoping; Journal of Solid State Chemistry 264 (2018) 15–21; doi:10.1016/j.jssc.2018.04.036

data_1561037
_publ_section_title
;
 Three coordination polymers based on 5-(1H-tetrazol-5-yl)isophthalic
 acid: Syntheses, structure, magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              15
_journal_page_last               21
_journal_paper_doi               10.1016/j.jssc.2018.04.036
_journal_volume                  264
_journal_year                    2018
_chemical_formula_moiety         'C30 H24 Co N12 O10, 2(H2 O)'
_chemical_formula_sum            'C30 H28 Co N12 O12'
_chemical_formula_weight         807.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.355(5)
_cell_angle_beta                 86.811(4)
_cell_angle_gamma                73.550(5)
_cell_formula_units_Z            1
_cell_length_a                   6.1802(3)
_cell_length_b                   10.5379(6)
_cell_length_c                   13.6598(8)
_cell_measurement_reflns_used    1852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.93
_cell_volume                     817.13(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.9139
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0312P)^2^+0.2796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2630
_reflns_number_total             2868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-264-15.cif
_cod_data_source_block           p2
_cod_original_cell_volume        817.14(8)
_cod_database_code               1561037
_olex2_refinement_description
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1. Others
 Fixed Uiso: H5(0.067) H1A(0.036) H1B(0.036) H5A(0.033) H7(0.032) H3(0.032)
 H10(0.032) H15(0.048) H11(0.039) H14(0.046) H12(0.037) H6A(0.061) H6B(0.061)
 H2(0.062)
 Fixed X: Co1(0.5) H5(-0.2881) H1A(0.6945) H1B(0.8622) H5A(0.2589) H7(0.1884)
 H3(0.7829) H10(0.0622) H15(-0.4665) H11(-0.0863) H14(-0.1918) H12(0.2712)
 H6A(0.3556) H6B(0.4291) H2(0.9398)
 Fixed Y: Co1(0) H5(0.4472) H1A(0.0928) H1B(0.0382) H5A(0.2726) H7(0.2705)
 H3(0.0766) H10(0.2116) H15(0.4651) H11(0.4289) H14(0.4111) H12(0.2519)
 H6A(0.5344) H6B(0.6325) H2(0.0117)
 Fixed Z: Co1(0) H5(0.349) H1A(-0.1624) H1B(-0.0857) H5A(0.5787) H7(0.2886)
 H3(0.4393) H10(0.0718) H15(-0.16) H11(-0.2167) H14(0.112) H12(-0.2079)
 H6A(0.3962) H6B(0.3214) H2(0.6735)
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