A luminescent zinc(ii) coordination polymer with unusual (3,4,4)-coordinated self-catenated 3D network for selective detection of nitroaromatics and ferric and chromate ions: a versatile luminescent sensor.
Zhang, Ya-Qian; Blatov, Vladislav A.; Zheng, Tian-Rui; Yang, Chang-Hao; Qian, Lin-Lu; Li, Ke; Li, Bao-Long; Wu, Bing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6189–6198; doi:10.1039/c7dt04682k

data_1549198
_publ_section_title
;
 A luminescent zinc(ii) coordination polymer with unusual
 (3,4,4)-coordinated self-catenated 3D network for selective detection of
 nitroaromatics and ferric and chromate ions: a versatile luminescent
 sensor.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6189
_journal_page_last               6198
_journal_paper_doi               10.1039/c7dt04682k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.25(C216 H152 N72 O48 Zn12), 3(O)'
_chemical_formula_sum            'C54 H48 N18 O15 Zn3'
_chemical_formula_weight         1385.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-10-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.881(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1735(12)
_cell_length_b                   12.0443(10)
_cell_length_c                   31.096(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.450
_cell_measurement_theta_min      2.374
_cell_volume                     5948.5(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            84856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1493 before and 0.0968 after correction.
The Ratio of minimum to maximum transmission is 0.7658.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+35.8417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4748
_reflns_number_total             6842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04682k2.cif
_cod_data_source_block           znmtrbbtc
_cod_depositor_comments          'Adding full bibliography for 1549198.cif.'
_cod_original_cell_volume        5948.6(8)
_cod_database_code               1549198
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.427
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O2(0.4) C25(0.5) N2(0.5) N8(0.5) C22(0.5) N9(0.5) C23(0.5)
 H23(0.5) C2(0.5) H2(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) N2A(0.5) N8A(0.5) N9A(0.5) C2A(0.5) H2A(0.5)
 C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(0.5) C22A(0.5) H22A(0.5)
 C23A(0.5) H23A(0.5) C26(0.5) C27(0.5) C28(0.5) H28A(0.5) H28B(0.5) C29(0.5)
 C30(0.5) C31(0.5) O9(0.4) O10(0.1) O7(0.5) O8(0.5) H22(0.5) O2A(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B), C24(H24A,H24B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C15(H15), C17(H17), C19(H19), C23(H23), C2(H2),
 C5(H5), C6(H6), C7(H7), C2A(H2A), C5A(H5A), C6A(H6A), C7A(H7A), C22A(H22A),
 C23A(H23A)
;
_shelx_res_checksum              6446
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'