Zinc and cadmium metal-directed coordination polymers: in situ flexible tetrazole ligand synthesis, structures, and properties
Dong, Ruo Ting; Ma, Zhao Ying; Chen, Li Xin; Huang, Lan Fen; Li, Qian Hong; Hu, Ming Yuan; Shen, Mo Yuan; Li, Chu Wen; Deng, Hong; CrystEngComm 17 (2015) 5814–; doi:10.1039/C5CE00939A

data_7220819
_publ_section_title
;
 Zinc and cadmium metal-directed coordination polymers: in situ flexible
 tetrazole ligand synthesis, structures, and properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5814
_journal_paper_doi               10.1039/C5CE00939A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C8 H7 N5 O2 Zn, H2 O'
_chemical_formula_sum            'C8 H9 N5 O3 Zn'
_chemical_formula_weight         288.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13xqrh
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.683(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.852(2)
_cell_length_b                   17.116(2)
_cell_length_c                   9.7103(14)
_cell_measurement_reflns_used    2265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.82
_cell_volume                     2457.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6286
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+6.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                1976
_reflns_number_total             2265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00939a2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7220813--7220819.cif.'
_cod_original_cell_volume        2457.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7220819