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_1517069
_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            'C40 H76 Cd5 Mo12 N24 O72 P8'
_chemical_formula_weight         4006.29
_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                114.3800(10)
_cell_angle_beta                 111.4440(10)
_cell_angle_gamma                92.4370(10)
_cell_formula_units_Z            1
_cell_length_a                   14.3639(10)
_cell_length_b                   14.9311(10)
_cell_length_c                   14.9490(10)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.13
_cell_volume                     2646.4(3)
_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_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         9201
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0446P)^2^+13.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                8184
_reflns_number_total             9201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-6-11-3.cif
_cod_data_source_block           compound_3
_cod_database_code               1517069