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_7231283
_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_sum            'C54 H38 Mn2 N8 O15'
_chemical_formula_weight         1148.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                99.939(10)
_cell_angle_beta                 96.406(10)
_cell_angle_gamma                97.933(10)
_cell_formula_units_Z            2
_cell_length_a                   9.915(3)
_cell_length_b                   10.052(3)
_cell_length_c                   25.117(7)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      3.03
_cell_volume                     2418.5(12)
_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 0.996
_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  0.1107
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28433
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.929
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0521P)^2^+0.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4122
_reflns_number_total             8517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00947c2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7231282--7231285.cif.'
_cod_database_code               7231283
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              23852