Syntheses, structures and magnetic properties of two Co^II^/Ni^II^ isostructural coordination polymers based on an asymmetric semirigid tricarboxylate ligand
Li, Shao-Dong; Su, Feng; Zhou, Cheng-Yong; Hu, Qi-Long; Li, Ya-Qi; Wang, Zhi-Jun; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229621012973

data_2022486
_publ_section_title
;
 Syntheses, structures and magnetic properties of two Co^II^/Ni^II^
 isostructural coordination polymers based on an asymmetric semirigid
 tricarboxylate ligand
;
_journal_coeditor_code           EF3025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621012973
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C15 H8 O7) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C27 H18 N2 Ni O8'
_chemical_formula_sum            'C27 H18 N2 Ni O8'
_chemical_formula_weight         557.14
_chemical_name_systematic
Poly[aqua[\m~3~-2-(4-carboxyphenoxy)terephthalato-\k^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4'^](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6277(8)
_cell_length_b                   20.8495(14)
_cell_length_c                   11.0075(9)
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.73
_cell_volume                     2443.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            aquamarine
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0600P)^2^+3.4853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                3548
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3025sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022486
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              7249
_shelx_res_checksum              89291
_cod_database_fobs_code 2022486