Novel zinc(II) coordination polymers (CPs) based on flexible aliphatic carboxylic acids and an N-donor ligand for fluorescence sensors
Buasakun, Jiraporn; Srilaoong, Phakinee; Chainok, Kittipong; Raksakoon, Chadchalerm; Rattanakram, Ramida; Duangthongyou, Tanwawan; Inorganica Chimica Acta 511 (2020) 119839–; doi:10.1016/j.ica.2020.119839

data_1564189
_publ_section_title
;
 Novel zinc(II) coordination polymers (CPs) based on flexible aliphatic
 carboxylic acids and an N-donor ligand for fluorescence sensors
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119839
_journal_paper_doi               10.1016/j.ica.2020.119839
_journal_volume                  511
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C128 H112 N16 O32 Zn8, 12(H2 O)'
_chemical_formula_sum            'C128 H136 N16 O44 Zn8'
_chemical_formula_weight         3125.752
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_Int_Tables_number      43
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   38.026(3)
_cell_length_b                   8.3166(7)
_cell_length_c                   21.2793(19)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.08
_cell_volume                     6729.5(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.9962
_diffrn_reflns_Laue_measured_fraction_max 0.9933
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24368
_diffrn_reflns_point_group_measured_fraction_full 0.9948
_diffrn_reflns_point_group_measured_fraction_max 0.9874
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   .
_exptl_absorpt_process_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             3222.993
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.7481
_refine_diff_density_min         -0.7896
_refine_diff_density_rms         0.1393
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.439(18)
_refine_ls_d_res_high            0.7579
_refine_ls_d_res_low             6.6095
_refine_ls_goodness_of_fit_ref   1.0327
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0327
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+9.7897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.981
_reflns_limit_h_max              49
_reflns_limit_h_min              -49
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              27
_reflns_limit_l_min              -28
_reflns_number_gt                3173
_reflns_number_total             3996
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-511-119839.cif
_cod_data_source_block           TD_ZnSD
_cod_original_sg_symbol_Hall     ' F 2 -2d'
_cod_database_code               1564189
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.530(17)
 0.470(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Sof: O5(0.5) H5a(0.5) H5b(0.5)
4.a Free rotating group:
 O5(H5a,H5b), O6(H6a,H6b)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
;