Structural diversity and magnetic properties of Co(II)/Mn(II)/Ni(II) coordination polymers constructed from an unsymmetrical tetracarboxylic acid and varying N-donor ligands
Yue, Qi; Liu, Xu; Guo, Wei-Xiao; Gao, En-Qing; CrystEngComm  (2018) –; doi:10.1039/C8CE00692J

data_7230919
_publ_section_title
;
 Structural diversity and magnetic properties of Co(II)/Mn(II)/Ni(II)
 coordination polymers constructed from an unsymmetrical tetracarboxylic
 acid and varying N-donor ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE00692J
_journal_year                    2018
_chemical_formula_sum            'C2.22 H2.09 N0.25 Ni0.25 O0.98'
_chemical_formula_weight         62.37
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            260
_cell_length_a                   23.7839(6)
_cell_length_b                   23.7839(6)
_cell_length_c                   36.666(2)
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.42
_cell_volume                     20741.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            144022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         1.020
_exptl_absorpt_coefficient_mu    1.490
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8288
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12983
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6958
_reflns_number_total             12983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00692j2.cif
_cod_data_source_block           7
_cod_original_cell_volume        20740.8(16)
_cod_database_code               7230919
_shelxl_version_number           2014-3
_shelx_res_checksum              80600