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_7220814
_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         'C6 H7 Cd2 N13 O'
_chemical_formula_sum            'C6 H7 Cd2 N13 O'
_chemical_formula_weight         502.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-16 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8747(8)
_cell_length_b                   6.7895(6)
_cell_length_c                   17.9044(15)
_cell_measurement_temperature    296(2)
_cell_volume                     1174.34(17)
_computing_cell_refinement       'Apex2 (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'Apex2 (Bruker, 2008)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5401
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismy
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+25.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1692
_reflns_number_total             2109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00939a2.cif
_cod_data_source_block           v6
_cod_depositor_comments
'Adding full bibliography for 7220813--7220819.cif.'
_cod_original_sg_symbol_Hall     -p2yn
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7220814