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_7230915
_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            'C3.4 H2.5 Co0.2 N0.3 O'
_chemical_formula_weight         75.34
_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                81.0170(10)
_cell_angle_beta                 74.2620(10)
_cell_angle_gamma                86.4020(10)
_cell_formula_units_Z            20
_cell_length_a                   10.2945(4)
_cell_length_b                   10.6512(4)
_cell_length_c                   14.9173(6)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.17
_cell_volume                     1554.68(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 0.990
_diffrn_measured_fraction_theta_max 0.985
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19630
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    1.133
_exptl_crystal_colour            deeppurple
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       platelike
_exptl_crystal_F_000             768
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0467P)^2^+0.4726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00692j2.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C3.40 H2.50 Co0.20 N0.30 O'
_cod_database_code               7230915
_shelxl_version_number           2014-3
_shelx_res_checksum              55252