The diversities of magnetic behaviors appearing simultaneously in three isomorphs based on 1H-tetrazolyl-acetic acid ligand
Yan, Tong; Du, Lin; Sun, Lin; Zhang, Xiao-Feng; Wang, Tao; Feng, Jing; Zhou, Jie; Zhao, Qi-Hua; RSC Adv. 7 (2017) 50150–; doi:10.1039/C7RA07997D

data_7229420
_publ_section_title
;
 The diversities of magnetic behaviors appearing simultaneously in three
 isomorphs based on 1H-tetrazolyl-acetic acid ligand
;
_journal_issue                   79
_journal_name_full               'RSC Adv.'
_journal_page_first              50150
_journal_paper_doi               10.1039/C7RA07997D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C6 H6 N8 Ni O4'
_chemical_formula_sum            'C6 H6 N8 Ni O4'
_chemical_formula_weight         312.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.178(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.285(2)
_cell_length_b                   8.3073(14)
_cell_length_c                   9.4700(16)
_cell_measurement_reflns_used    1231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.328
_cell_measurement_theta_min      4
_cell_volume                     990.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2986
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    1.991
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0433P)^2^+1.1225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1032
_reflns_number_total             1150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra07997d2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7229420
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2131