Synthesis, crystal structure and magnetic properties of poly[[diaqua{μ~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] 1.6-hydrate]
Ma, Jie; Zhang, Wen-Zhi; Liu, Yong; Yi, Wen-Tao; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021008355

data_2243900
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of
 poly[[diaqua{\m~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)]
 1.6-hydrate]
;
_journal_coeditor_code           WM5615
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008355
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Co2 (C12 H7 N O8 )(H2 O)2], (H2 O)1.6'
_chemical_formula_moiety         '[Co2 (C12 H7 N O8 )(H2 O)2] , 1.6H2 O'
_chemical_formula_sum            'C12 H14.2 Co2 N O11.6'
_chemical_formula_weight         475.90
_chemical_name_systematic
;Poly[[diaqua{\m~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)]
1.6-hydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                93.859(3)
_cell_angle_beta                 105.571(4)
_cell_angle_gamma                99.483(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0064(9)
_cell_length_b                   9.2340(8)
_cell_length_c                   9.8426(9)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      2.2518
_cell_volume                     772.37(13)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5012
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear</i>; Rigaku, 2008)
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0350P)^2^+1.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2245
_reflns_number_total             2619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5615sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H14.20 Co2 N O11.60'
_cod_database_code               2243900