Two zinc(ii) coordination polymers based on flexible co-ligands featuring assembly imparted sensing abilities for Cr2O72− and o-NP
Zhang, Meili; Zheng, Yanjin; Liu, Min; Ren, Yixia; Wang, Zhixiang; Cao, Jia; Wang, Jijiang; RSC Advances 9 (2019) 21086–; doi:10.1039/C9RA03822A

data_7234980
_publ_section_title
;
 Two zinc(ii) coordination polymers based on flexible co-ligands featuring
 assembly imparted sensing abilities for Cr2O72&#x2212; and o-NP
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              21086
_journal_paper_doi               10.1039/C9RA03822A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C22 H20 N4 O5 Zn'
_chemical_formula_sum            'C22 H20 N4 O5 Zn'
_chemical_formula_weight         485.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-06 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.090(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.474(3)
_cell_length_b                   13.755(3)
_cell_length_c                   12.771(3)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.22
_cell_volume                     2115.7(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11505
_diffrn_reflns_theta_full        26.3719
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0242 after correction.
The Ratio of minimum to maximum transmission is 0.8570.
The \l/2 correction factor is 0.0015.
;
_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    1.5252
_exptl_crystal_description       block
_exptl_crystal_F_000             1001.6776
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.5470
_refine_diff_density_min         -0.6232
_refine_diff_density_rms         0.1012
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             8.0975
_refine_ls_goodness_of_fit_ref   1.0371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0371
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+3.5129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -9
_reflns_number_gt                3904
_reflns_number_total             4319
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra03822a2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        2115.6(7)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7234980
_olex2_refinement_description
;
1. 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
2.a Rotating group:
 O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C15(H15), C16(H16), C18(H18), C19(H19),
 C11(H11), C20(H20), C21(H21), C22(H22), C12(H12), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'