Effect of organic polycarboxylates on the architectures of cadmium(II) coordination polymers based on dipyrazino[2,3-f:2'3'-h]quino-xaline: Syntheses, crystal structures, and photoluminescence properties
Xiu-Li Wang; Yun Qu; Guo-Cheng Liu; Jian Luan; Hong-Yan Lin; Inorganica Chimica Acta 399 (2013) 105–111; doi:

data_1516865
_publ_section_title
;
 Effect of organic polycarboxylates on the architectures of cadmium(II)
 coordination polymers based on dipyrazino[2,3-f:2'3'-h]quino-xaline:
 Syntheses, crystal structures, and photoluminescence properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              105
_journal_page_last               111
_journal_volume                  399
_journal_year                    2013
_chemical_formula_sum            'C36 H21 Cd2 N8 O9 S'
_chemical_formula_weight         966.50
_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                105.1990(10)
_cell_angle_beta                 107.5430(10)
_cell_angle_gamma                91.1510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1091(7)
_cell_length_b                   11.3814(7)
_cell_length_c                   16.0648(11)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.13
_cell_volume                     1690.8(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0352P)^2^+0.9065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                5115
_reflns_number_total             8457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-105-111-3.cif
_cod_data_source_block           3
_cod_database_code               1516865