Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible multicarboxylate ligand and nitrogen-containing auxiliary ligands through a mixed-ligand synthetic strategy: syntheses, structures and fluorescence properties
Lu, Ji-Tao; Meng, Dan-Dan; Meng, Qing-Guo; Acta Crystallographica Section C 72 (2016) 99–104; doi:10.1107/S2053229615023967

data_2020399
_publ_section_title
;
 Assembly of Zn^II^ and Cd^II^ coordination polymers based on a flexible
 multicarboxylate ligand and nitrogen-containing auxiliary ligands through
 a mixed-ligand synthetic strategy: syntheses, structures and fluorescence
 properties
;
_journal_coeditor_code           LF3022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              99
_journal_page_last               104
_journal_paper_doi               10.1107/S2053229615023967
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd2 (C22 H10 O10) (C12 H8 N2)2 (H2 O)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C46 H30 Cd2 N4 O12, 2C3 H7 N O'
_chemical_formula_sum            'C52 H44 Cd2 N6 O14'
_chemical_formula_weight         1201.74
_chemical_name_systematic
;Poly[[diaquabis(1,10-phenanthroline)[\m~4~-4,4'-(1,4-phenylenedioxy)bis(benzene-1,2-dicarboxylato)]dicadmium(II)]
dimethylformamide monosolvate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                106.134(6)
_cell_angle_beta                 101.602(6)
_cell_angle_gamma                97.496(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8275(4)
_cell_length_b                   12.7613(7)
_cell_length_c                   14.8770(11)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      35.092
_cell_measurement_theta_min      2.0295
_cell_volume                     1195.55(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      250.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent SuperNova Eos CCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8401
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_min  0.2279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0305P)^2^+1.1118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3854
_reflns_number_total             4256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3022sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020398--2020399.cif.'
_cod_original_cell_volume        1195.55(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020399
_cod_database_fobs_code          2020399