Synthesis, structures, magnetic and electric properties of four new coordination polymers constructed with heterocyclic nitrogen ligands and multidentate organic acid
Yang, Ru-Xia; Lan, Hai-Ming; Zhu, Peng-Yin; Yang, Li-Zhen; Yu, Yu-Ming; Wang, Lu-Lu; Wang, Duo-Zhi; Inorganica Chimica Acta 506 (2020) 119410–; doi:10.1016/j.ica.2019.119410

data_1564965
_publ_section_title
;
 Synthesis, structures, magnetic and electric properties of four new
 coordination polymers constructed with heterocyclic nitrogen ligands and
 multidentate organic acid
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119410
_journal_paper_doi               10.1016/j.ica.2019.119410
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C30 H18 Cu N6 O4'
_chemical_formula_sum            'C30 H18 Cu N6 O4'
_chemical_formula_weight         590.05
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 99.402(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9102(12)
_cell_length_b                   9.1746(11)
_cell_length_c                   23.974(3)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.92
_cell_volume                     2367.5(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.381
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0713 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.9153. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+1.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3775
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           mo_0418_2_0m
_cod_database_code               1564965
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H27-H31A
 2.2 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N2, N3, N5, N5A, N6, N6A, C20, C23, C31, C31A, C32, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5)=Sof(N6)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=1-FVAR(1)
 Sof(N5A)=Sof(N6A)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C31A(H31A), C32(H32), C32A(H32A)
;
_shelx_res_checksum              69723
_shelx_hkl_checksum              3273
_olex2_submission_special_instructions 'No special instructions were received'