Ligands directed versatile cadmium-bis(triazole) metal-organic fragments to generate three new two dimensional complexes based on polymolybdenum phosphate
Xiu-Li Wang; Jing-Jing Cao; Guo-Cheng Liu; Hong-Yan Lin; Ai-Xiang Tian; Inorganica Chimica Acta 402 (2013) 6–11; doi:

data_1517068
_publ_section_title
;
 Ligands directed versatile cadmium-bis(triazole) metal-organic fragments
 to generate three new two dimensional complexes based on polymolybdenum
 phosphate
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              6
_journal_page_last               11
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C32 H60 Cd5 Mo12 N24 O72 P8'
_chemical_formula_weight         3894.13
_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
_cell_angle_alpha                104.155(5)
_cell_angle_beta                 102.830(5)
_cell_angle_gamma                108.371(5)
_cell_formula_units_Z            1
_cell_length_a                   12.836(5)
_cell_length_b                   14.502(5)
_cell_length_c                   14.953(5)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.13
_cell_volume                     2422.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.824
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1859
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.925
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.208
_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     601
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0618P)^2^+19.9934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                7170
_reflns_number_total             8429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-6-11-2.cif
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517068