A series of coordination polymers based on a 5-(3′-amine-1′H-pyrazol-4′-yl)-1H-tetrazole ligand: synthesis, structure and properties
Tian, Li; Niu, Zheng; Liu, Zhong-Yi; Zhou, Shang-Yong; Cheng, Peng; CrystEngComm 15 (2013) 10094–; doi:10.1039/c3ce41462k

data_7211389
_publ_section_title
;
 A series of coordination polymers based on a
 5-(3&#x2032;-amine-1&#x2032;H-pyrazol-4&#x2032;-yl)-1H-tetrazole ligand:
 synthesis, structure and properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10094
_journal_paper_doi               10.1039/c3ce41462k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C8 H8 Co N14, 2(O)'
_chemical_formula_sum            'C8 H8 Co N14 O2'
_chemical_formula_weight         391.22
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 129.974(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1994(16)
_cell_length_b                   16.883(3)
_cell_length_c                   12.655(4)
_cell_measurement_temperature    153(2)
_cell_volume                     1342.5(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.867
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3495
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.762
_exptl_absorpt_coefficient_mu    1.325
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.269
_refine_diff_density_min         -2.584
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.1184
_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^)+(0.0001P)^2^+107.1204P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.2759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1603
_reflns_number_total             2047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41462k.txt
_cod_data_source_block           p091215b
_cod_original_cell_volume        1342.5(6)
_cod_database_code               7211389
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.778
_shelxl_version_number           2013-2