New complexes constructed from in situ nitration of (1H-tetrazol-5-yl)phenol: synthesis, structures and properties
Du, Ceng-Ceng; Wang, Xin-Fang; Zhou, Sheng-Bin; Wang, Duo-Zhi; Jia, Dianzeng; CrystEngComm  (2017) –; doi:10.1039/C7CE00753A

data_7229375
_publ_section_title
;
 New complexes constructed from in situ nitration of
 (1H-tetrazol-5-yl)phenol: synthesis, structures and properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00753A
_journal_year                    2017
_chemical_formula_sum            'C7 H6 Cu N6 O7'
_chemical_formula_weight         349.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.62(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.66(2)
_cell_length_b                   11.62(1)
_cell_length_c                   18.53(3)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      3.54
_cell_measurement_theta_min      21.90
_cell_volume                     2450(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2106
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.068
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0784
_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^)+(0.1917P)^2^+26.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3194
_refine_ls_wR_factor_ref         0.3500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1275
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00753a2.cif
_cod_data_source_block           9
_cod_original_cell_volume        2450(2)
_cod_database_code               7229375
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              84671