Solvent-regulated assembly of three new polymeric Cd^II^ 5-fluoroisophthalates with mono-, di-, and trinuclear nodes: Syntheses, structures, and luminescent properties
Chena, Sheng-Chun; Qina, Rui-Rui; Zhanga, Zhi-Hui; Qina, Jing; Gaob, Hai-Bo; Suna, Fu-An; Hea,Ming-Yang; Chen, Qun; Inorganica Chimica Acta 390 (2012) 61–69; doi:10.1016/j.ica.2012.04.009

data_1508223
_publ_section_title
;
 Solvent-regulated assembly of three new polymeric Cd^II^
 5-fluoroisophthalates with mono-, di-, and trinuclear nodes: Syntheses,
 structures, and luminescent properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              61
_journal_page_last               69
_journal_paper_doi               10.1016/j.ica.2012.04.009
_journal_volume                  390
_journal_year                    2012
_chemical_formula_sum            'C44 H52 Cd4 F4 N4 O26'
_chemical_formula_weight         1578.50
_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                114.579(3)
_cell_angle_beta                 91.172(3)
_cell_angle_gamma                91.630(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7958(15)
_cell_length_b                   11.9927(19)
_cell_length_c                   13.362(2)
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.63
_cell_volume                     1426.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7982
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.7873
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0445
_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^)+(0.1381P)^2^+1.7213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                4451
_reflns_number_total             4965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-390-61-69-3.cif
_cod_data_source_block           3
_cod_database_code               1508223