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_7234979
_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 H18 N4 O4 Zn'
_chemical_formula_sum            'C22 H18 N4 O4 Zn'
_chemical_formula_weight         467.81
_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                 102.8680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8375(9)
_cell_length_b                   12.1648(9)
_cell_length_c                   13.9559(10)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.25
_cell_volume                     1959.2(3)
_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 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_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  0.0130
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10745
_diffrn_reflns_theta_full        26.3697
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0415 before and 0.0260 after correction.
The Ratio of minimum to maximum transmission is 0.9113.
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    1.5859
_exptl_crystal_description       block
_exptl_crystal_F_000             961.6347
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.1425
_refine_diff_density_min         -0.8052
_refine_diff_density_rms         0.1700
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             8.3723
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0468
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+6.3578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -9
_reflns_number_gt                3655
_reflns_number_total             4007
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra03822a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7234979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C2(H2), C15(H15), C16(H16), C18(H18), C19(H19),
 C12(H12), C11(H11), C13(H13), C22(H22), C21(H21), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'