<i>catena</i>-Poly[[[diaquacadmium(II)]-bis[μ-4-<i>tert</i>-butyl-2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]] dinitrate dihydrate]
Chu, Zhao-Lian; Xu, Gang; Huang, Wei; Gou, Shao-Hua; Acta Crystallographica Section E 63 (2007) m2155–m2156; doi:10.1107/S1600536807033685

data_2214656
_publ_section_title
;<i>catena</i>-Poly[[[diaquacadmium(II)]-bis[\m-4-<i>tert</i>-butyl-2,6-bis(1,2,4-triazol-1-ylmethyl)phenol]]
 dinitrate dihydrate]
;
_journal_coeditor_code           GG2024
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2155
_journal_page_last               m2156
_journal_paper_doi               10.1107/S1600536807033685
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C16 H20 N6 O)2 (H2 O)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C32 H44 Cd N12 O4 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C32 H48 Cd N14 O12'
_chemical_formula_weight         933.24
_chemical_name_systematic
;
catena-Poly[[[diaquacadmium(II)]-bis[\m-4-<i>tert</i>-butyl-2,6-bis(1,2,4-
triazol-1-ylmethyl)phenol]] dinitrate dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 108.592(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.960(4)
_cell_length_b                   9.448(3)
_cell_length_c                   18.756(6)
_cell_measurement_reflns_used    848
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.28
_cell_volume                     2008.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8433
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0440
_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^)+(0.047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2974
_reflns_number_total             3897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2024.cif
_cod_data_source_block           I
_cod_original_cell_volume        2008.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214656
_cod_database_fobs_code          2214656