Hydrothermal Syntheses, Crystal Structures, and Characteristics of a Series of Cd-btx Coordination Polymers (btx = 1,4-Bis(triazol-1-ylmethyl)benzene)
Xiangru Meng; Yinglin Song; Hongwei Hou; Huayun Han; Bo Xiao; Yaoting Fan; Yu Zhu; Inorganic Chemistry 43 (2004) 3528–3536; doi:10.1021/ic0354670

data_4311063
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, and Characteristics of a
 Series of Cd-btx Coordination Polymers (btx =
 1,4-Bis(triazol-1-ylmethyl)benzene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3528
_journal_page_last               3536
_journal_paper_doi               10.1021/ic0354670
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H14 Cd N6 O8 S2'
_chemical_formula_weight         546.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.33(3)
_cell_angle_beta                 97.22(3)
_cell_angle_gamma                88.63(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5563(17)
_cell_length_b                   12.438(3)
_cell_length_c                   8.5420(17)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     860.8(4)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2282
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.7040
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.263
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       0.102(16)
_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   1.375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                2071
_reflns_number_total             2282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354670si20040217_122358_4.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        860.8(3)
_cod_database_code               4311063