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_1561038
_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         'C25 H16 N6 Ni O4, H2 O'
_chemical_formula_sum            'C25 H18 N6 Ni O5'
_chemical_formula_weight         541.16
_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   mixed
_cell_angle_alpha                98.49(5)
_cell_angle_beta                 92.70(4)
_cell_angle_gamma                99.49(5)
_cell_formula_units_Z            2
_cell_length_a                   10.62(5)
_cell_length_b                   10.82(5)
_cell_length_c                   12.58(6)
_cell_measurement_reflns_used    1357
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.764
_cell_measurement_theta_min      2.726
_cell_volume                     1406(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1573
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16869
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.109
_diffrn_reflns_theta_min         2.639
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   28.109
_exptl_transmission_factor_min   2.109
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0076(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3190
_reflns_number_total             6625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-264-15.cif
_cod_data_source_block           p3
_cod_original_cell_volume        1407(12)
_cod_database_code               1561038
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.089) H5A(0.105) H5B(0.105) H2(0.037) H6(0.039) H16(0.142)
 H4(0.042) H11(0.06) H19(0.099) H10(0.053) H22(0.065) H24(0.057) H23(0.063)
 H20(0.099) H17(0.121) H25(0.062) H13(0.069) H14(0.06)
 Fixed X: H3(0.0587) H5A(-0.0456) H5B(0.0703) H2(0.0195) H6(0.174) H16(0.5187)
 H4(-0.1989) H11(0.4684) H19(0.6692) H10(0.4725) H22(0.4817) H24(0.7018)
 H23(0.4835) H20(0.6832) H17(0.518) H25(0.7031) H13(0.759) H14(0.7566)
 Fixed Y: H3(-0.7151) H5A(0.0956) H5B(0.0786) H2(-0.1199) H6(-0.4294)
 H16(0.177) H4(-0.4456) H11(0.0575) H19(0.5857) H10(-0.0805) H22(0.4684)
 H24(0.8611) H23(0.6265) H20(0.436) H17(0.3253) H25(0.7126) H13(0.2834)
 H14(0.1364)
 Fixed Z: H3(0.6405) H5A(0.5877) H5B(0.5575) H2(0.6178) H6(0.6195) H16(1.0727)
 H4(0.6518) H11(0.9135) H19(1.0538) H10(0.7631) H22(1.337) H24(1.3332)
 H23(1.4753) H20(0.911) H17(1.2152) H25(1.1894) H13(0.8177) H14(0.671)
;
_shelx_res_checksum              53705
_shelx_hkl_checksum              49480