Two coordination polymers with enhanced ligand-centered luminescence and assembly imparted sensing ability for acetone
Li, Yue; Song, Han; Chen, Qiang; Liu, Kun; Zhao, Fang-Yao; Ruan, Wen-Juan; Chang, Ze; Journal of Materials Chemistry A 2 (2014) 9469–; doi:10.1039/c4ta00944d

data_7235736
_publ_section_title
;
 Two coordination polymers with enhanced ligand-centered luminescence and
 assembly imparted sensing ability for acetone
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              9469
_journal_paper_doi               10.1039/c4ta00944d
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         C37H36CdN7O6
_chemical_formula_sum            'C37 H26 Cd N7 O6'
_chemical_formula_weight         777.06
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                91.21(3)
_cell_angle_beta                 110.33(3)
_cell_angle_gamma                106.46(3)
_cell_formula_units_Z            2
_cell_length_a                   11.010(2)
_cell_length_b                   12.821(3)
_cell_length_c                   12.932(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1627.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17448
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.864
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0284P)^2^+1.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5953
_reflns_number_total             7467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta00944d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1627.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235736