Exploring the syntheses, structures, topologies, luminescence sensing and magnetism of Zn(ii) and Mn(ii) coordination polymers based on a semirigid tricarboxylate ligand
Li, Shaodong; Lu, Liping; Zhu, Miaoli; Feng, Sisi; Su, Feng; Zhao, Xuefeng; CrystEngComm 20 (2018) 5442–; doi:10.1039/C8CE00947C

data_7231284
_publ_section_title
;
 Exploring the syntheses, structures, topologies, luminescence sensing and
 magnetism of Zn(ii) and Mn(ii) coordination polymers based on a semirigid
 tricarboxylate ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5442
_journal_paper_doi               10.1039/C8CE00947C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C25 H16 N2 O8 Zn2, H2 O'
_chemical_formula_sum            'C25 H18 N2 O9 Zn2'
_chemical_formula_weight         621.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.177(3)
_cell_length_c                   13.367(6)
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      1.83
_cell_volume                     2316.5(13)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       mar555
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7100
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_number            6026
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.258
_diffrn_reflns_theta_min         2.163
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0762
_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^)+(0.1067P)^2^+26.8107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5405
_reflns_number_total             6026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00947c2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7231282--7231285.cif.'
_cod_database_code               7231284
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              4517
_shelx_fab_checksum              63342