Two Types of Cu-Ln Heterometallic Coordination Polymers with 2-Hydroxyisophthalate: Syntheses, Structures, and Magnetic Properties
Wang, Kai; Chen, Zi-Lu; Zou, Hua-Hong; Zhang, Zhong; Sun, Wei-Yin; Liang, Fu-Pei; Crystal Growth & Design 15 (2015) 2883–; doi:10.1021/acs.cgd.5b00327

data_4513006
_publ_section_title
;
 Two Types of Cu-Ln Heterometallic Coordination Polymers with
 2-Hydroxyisophthalate: Syntheses, Structures, and Magnetic Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2883
_journal_paper_doi               10.1021/acs.cgd.5b00327
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 Cu4 Eu2 O30'
_chemical_formula_sum            'C34 H24 Cu4 Eu2 O30'
_chemical_formula_weight         1470.61
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                62.648(4)
_cell_angle_beta                 83.193(3)
_cell_angle_gamma                80.362(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5374(4)
_cell_length_b                   12.9882(4)
_cell_length_c                   14.0916(5)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5317
_cell_measurement_theta_min      2.8975
_cell_volume                     1846.99(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -20.00   25.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000 -120.0000 45

  2 omega  -13.00   16.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   30.0000 29

  3 omega -100.00  -35.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  -90.0000 65

  4 omega  -48.00    8.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -57.0000  -30.0000 56

  5 omega   57.00   90.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   57.0000 -120.0000 33

  6 omega    2.00   57.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   38.0000  -90.0000 55

  7 omega   -2.00   27.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   57.0000 -120.0000 29

  8 omega  -21.00    6.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -96.0000  -37.0000 27

  9 omega  -49.00   45.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -57.0000   90.0000 94

 10 omega   -2.00   64.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389   57.0000  120.0000 66

 11 omega  -52.00   53.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5389  -38.0000 -180.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0043294000
_diffrn_orient_matrix_UB_12      0.0026197000
_diffrn_orient_matrix_UB_13      -0.0508739000
_diffrn_orient_matrix_UB_21      -0.0389094000
_diffrn_orient_matrix_UB_22      0.0528402000
_diffrn_orient_matrix_UB_23      -0.0150947000
_diffrn_orient_matrix_UB_31      0.0486292000
_diffrn_orient_matrix_UB_32      0.0323187000
_diffrn_orient_matrix_UB_33      -0.0200693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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    2.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      7.627
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+5.5634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                5244
_reflns_number_total             6501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00327_si_003.cif
_cod_data_source_block           141023-lfp-wk-cu-eu
_cod_depositor_comments
'Adding full bibliography for 4513003--4513006.cif.'
_cod_original_cell_volume        1847.00(11)
_cod_database_code               4513006
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O16-O15
 3.84 with sigma of 0.01
 O27-H27b
 0.85 with sigma of 0.01
 H27a-H27b
 1.4 with sigma of 0.01
 O29-H29b
 0.85 with sigma of 0.01
 H29a-H29b
 1.4 with sigma of 0.01
 O28-H28b
 0.85 with sigma of 0.01
 H28a-H28b
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.02
4.a Rotating group:
 O25(H25a,H25b), O26(H26a,H26b), O27(H27a), O28(H28a), O29(H29a), O30(H30a,H30b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C19(H19), C20(H20),
 C21(H21), C27(H27), C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'