A series of coordination polymers based on a multidentate N-donor ligand and different polycarboxylate anions: syntheses, structures and photoluminescent properties
Kan, Wei-Qiu; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 14 (2012) 6271–; doi:10.1039/c2ce25388g

data_7208466
_publ_section_title
;
 A series of coordination polymers based on a multidentate N-donor ligand
 and different polycarboxylate anions: syntheses, structures and
 photoluminescent properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6271
_journal_paper_doi               10.1039/c2ce25388g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C33 H24 Cd3 N8 O15'
_chemical_formula_sum            'C33 H24 Cd3 N8 O15'
_chemical_formula_weight         1109.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0266(2)
_cell_length_b                   21.0636(6)
_cell_length_c                   16.6202(4)
_cell_measurement_reflns_used    7114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2641
_cell_measurement_theta_min      3.0550
_cell_volume                     3510.12(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.6924
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.106
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0379P)^2^+16.7743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                2832
_reflns_number_total             3307
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25388g.txt
_cod_data_source_block           compound-5
_cod_original_cell_volume        3510.13(15)
_cod_database_code               7208466