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_7230914
_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_absolute_configuration syn
_chemical_formula_sum            'C3.2 H2.06 Mn0.23 N0.23 O1.14'
_chemical_formula_weight         74.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            70
_cell_length_a                   30.168(3)
_cell_length_b                   30.168(3)
_cell_length_c                   6.0186(8)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.70
_cell_volume                     5477.6(11)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0833
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            37744
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         0.955
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.984
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2640
_refine_diff_density_max         2.263
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 1768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1122P)^2^+0.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1740
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4885
_reflns_number_total             6630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00692j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5477.7(12)
_cod_original_formula_sum        'C3.20 H2.06 Mn0.23 N0.23 O1.14'
_cod_database_code               7230914
_shelxl_version_number           2014-3
_shelx_res_checksum              2149