Syntheses, Structures, and Photoluminescence of a Series of Three-Dimensional Cd(II) Frameworks with a Flexible Ligand, 1,5-Bis(5-tetrazolo)-3-oxapentane
Cui, Ping; Chen, Zhi; Gao, Dongliang; Zhao, Bin; Shi, Wei; Cheng, Peng; Crystal Growth & Design 10 (2010) 4370–; doi:10.1021/cg100467p

data_4501786
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of a Series of
 Three-Dimensional Cd(II) Frameworks with a Flexible Ligand,
 1,5-Bis(5-tetrazolo)-3-oxapentane
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4370
_journal_paper_doi               10.1021/cg100467p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H16 Br2 Cd3 N16 O2'
_chemical_formula_weight         913.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3329(9)
_cell_length_b                   9.8015(6)
_cell_length_c                   16.5134(10)
_cell_measurement_reflns_used    7443
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.556
_cell_measurement_theta_min      3.1
_cell_volume                     2319.9(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12415
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.219
_exptl_absorpt_correction_T_max  0.2570
_exptl_absorpt_correction_T_min  0.1899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0108(4)
_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   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0522P)^2^+2.6011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1916
_reflns_number_total             2041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100467p_si_002.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4501786