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_2022485
_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          '[Co (C15 H8 O7) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C27 H18 Co N2 O8'
_chemical_formula_sum            'C27 H18 Co N2 O8'
_chemical_formula_weight         557.36
_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>')cobalt(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                 113.609(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6652(7)
_cell_length_b                   20.9692(15)
_cell_length_c                   11.0438(8)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.72
_cell_volume                     2475.3(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 0.997
_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  0.1203
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31107
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_min         2.721
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0800P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                2958
_reflns_number_total             5470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3025sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022485
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.916
_shelx_hkl_checksum              11845
_shelx_res_checksum              65749
_cod_database_fobs_code 2022485