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_7230918
_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            'C2.8 H3.4 Co0.2 N0.2 O1.6'
_chemical_formula_weight         77.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                74.175(5)
_cell_angle_beta                 81.702(5)
_cell_angle_gamma                74.789(5)
_cell_formula_units_Z            20
_cell_length_a                   11.0005(16)
_cell_length_b                   11.3676(17)
_cell_length_c                   13.521(2)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.39
_cell_volume                     1564.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_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  0.0699
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19291
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.570
_exptl_absorpt_coefficient_mu    1.140
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4257
_reflns_number_total             6054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00692j2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C2.80 H3.40 Co0.20 N0.20 O1.60'
_cod_database_code               7230918
_shelxl_version_number           2014-3
_shelx_res_checksum              85741