One-dimensional Co(II)/Ni(II) complexes of 2-hydroxyisophthalate: Structures and magnetic properties
Wang, Kai; Zou, Hua-Hong; Chen, Zi-Lu; Zhang, Zhong; Sun, Wei-Yin; Liang, Fu-Pei; Journal of Solid State Chemistry 226 (2015) 36–41; doi:10.1016/j.jssc.2015.01.029

data_1561940
_publ_section_title
;
 One-dimensional Co(II)/Ni(II) complexes of 2-hydroxyisophthalate:
 Structures and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              36
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2015.01.029
_journal_volume                  226
_journal_year                    2015
_chemical_formula_moiety         'C18 H16 N2 Ni O6'
_chemical_formula_sum            'C18 H16 N2 Ni O6'
_chemical_formula_weight         415.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90
_cell_angle_beta                 101.415(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3400(5)
_cell_length_b                   9.0163(3)
_cell_length_c                   20.0629(7)
_cell_measurement_reflns_used    6402
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.5860
_cell_measurement_theta_min      3.8240
_cell_volume                     1833.44(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details
;
  1 omega  -17.00   23.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000 -150.0000 40

  2 omega  -96.00  -53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686 -178.0000   60.0000 43

  3 omega  -47.00   30.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623  -57.0000 -180.0000 77

  4 omega   28.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000  -90.0000 32

  5 omega  -50.00   35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623  -57.0000  -60.0000 85

  6 omega   58.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000   90.0000 30

  7 omega  -19.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623  -99.0000   60.0000 81

  8 omega   -2.00   58.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000 -150.0000 60

  9 omega   -2.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000    0.0000 90
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0427087000
_diffrn_orient_matrix_UB_12      -0.0267447000
_diffrn_orient_matrix_UB_13      -0.0296430000
_diffrn_orient_matrix_UB_21      -0.0358330000
_diffrn_orient_matrix_UB_22      -0.0408883000
_diffrn_orient_matrix_UB_23      0.0205282000
_diffrn_orient_matrix_UB_31      -0.0422473000
_diffrn_orient_matrix_UB_32      0.0617069000
_diffrn_orient_matrix_UB_33      0.0007502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19245
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.5034
_exptl_crystal_description       block
_exptl_crystal_F_000             857.8515
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4297
_refine_diff_density_min         -0.4547
_refine_diff_density_rms         0.0853
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.7365
_refine_ls_goodness_of_fit_ref   0.9433
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.9428
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -9
_reflns_number_gt                2466
_reflns_number_total             3231
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            JSSC-2015-226-36.cif
_cod_data_source_block           130402-LFP--WK-12121821
_cod_original_cell_volume        1833.43(12)
_cod_database_code               1561940
_chemical_oxdiff_formula         'C H O Ni'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O6-H1 = O6-H2
 0.85 with sigma of 0.01
 H1-H2
 1.4 with sigma of 0.02
3.a Riding coordinates:
 O2(H1,H2)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H6), C17(H16), C3(H4), C16(H15), C4(H5), C9(H7), C12(H11), C13(H12),
 C15(H14), C10(H10), C14(H13), C11(H8), C18(H9)
;