Syntheses, structures and properties of two Ni(II) coordination polymers based on an anionic ligand deprotonated 5-((3-carboxyphenoxy)methyl)benzene-1,3-dioic acid and different neutral ligands
He, Yuan-Chun; Wang, Yan; Zhao, Fang-Hua; Wang, Yu-Chen; Wang, Ke-Xin; Yang, Hong-Kun; Xu, Na; Inorganica Chimica Acta 513 (2020) 119930–; doi:10.1016/j.ica.2020.119930

data_1564006
_publ_section_title
;
 Syntheses, structures and properties of two Ni(II) coordination polymers
 based on an anionic ligand deprotonated
 5-((3-carboxyphenoxy)methyl)benzene-1,3-dioic acid and different neutral
 ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119930
_journal_paper_doi               10.1016/j.ica.2020.119930
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C31 H36 N6 Ni1.50 O10'
_chemical_formula_sum            'C31 H36 N6 Ni1.5 O10'
_chemical_formula_weight         740.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.246(5)
_cell_angle_beta                 69.905(4)
_cell_angle_gamma                66.909(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9130(5)
_cell_length_b                   13.3040(6)
_cell_length_c                   14.6720(8)
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0330
_cell_measurement_theta_min      3.9970
_cell_volume                     1749.39(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12641
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+1.6520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                4898
_reflns_number_total             6389
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2020-513-119930.cif
_cod_data_source_block           Ni1
_cod_original_cell_volume        1749.39(15)
_cod_original_formula_sum        'C31 H36 N6 Ni1.50 O10'
_cod_database_code               1564006