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_1561036
_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         'C9 H8 Co2 N4 O7'
_chemical_formula_sum            'C9 H8 Co2 N4 O7'
_chemical_formula_weight         402.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.769(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3790(12)
_cell_length_b                   14.800(3)
_cell_length_c                   6.831(2)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.422
_cell_measurement_theta_min      2.753
_cell_volume                     1236.9(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4602
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.8113
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+45.8544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2705
_reflns_number_gt                1608
_reflns_number_total             2130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-264-15.cif
_cod_data_source_block           p1
_cod_database_code               1561036
_olex2_refinement_description
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1. Others
 Fixed Uiso: H1WB(0.11) H1WC(0.11) H2WA(0.069) H2WB(0.069) H5WA(0.047)
 H3(0.06) H5(0.052) H7(0.049)
 Fixed X: H1WB(0.0443) H1WC(0.0434) H2WA(-0.0357) H2WB(-0.0376) H5WA(0.0877)
 H3(0.4473) H5(0.4474) H7(0.165)
 Fixed Y: H1WB(-0.4727) H1WC(-0.4627) H2WA(0.2033) H2WB(0.2956) H5WA(0.3387)
 H3(-0.0409) H5(-0.3105) H7(-0.1729)
 Fixed Z: H1WB(0.8647) H1WC(0.69) H2WA(0.5396) H2WB(0.4292) H5WA(0.7711)
 H3(0.7864) H5(0.8408) H7(0.813)
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