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_7231285
_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         'C27 H16 N2 O7 Zn, H2 O'
_chemical_formula_sum            'C27 H18 N2 O8 Zn'
_chemical_formula_weight         563.80
_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                 101.036(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8697(9)
_cell_length_b                   11.5660(9)
_cell_length_c                   16.8792(13)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.91
_cell_volume                     2274.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22082
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.914
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0483
_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^)+(0.1000P)^2^+0.3413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4035
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00947c2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7231282--7231285.cif.'
_cod_database_code               7231285
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              81143