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_4513005
_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         'C24 H19 Cu3 Dy O20, H2 O'
_chemical_formula_sum            'C24 H21 Cu3 Dy O21'
_chemical_formula_weight         998.53
_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             2015-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                116.010(5)
_cell_angle_beta                 96.509(4)
_cell_angle_gamma                92.511(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8558(5)
_cell_length_b                   12.1424(6)
_cell_length_c                   12.7113(6)
_cell_measurement_temperature    296.15
_cell_volume                     1350.85(13)
_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      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.169
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3964
_reflns_number_total             4743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00327_si_006.cif
_cod_data_source_block           djkdkdkdkdk
_cod_depositor_comments
'Adding full bibliography for 4513003--4513006.cif.'
_cod_original_cell_volume        1350.84(11)
_cod_database_code               4513005
_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.a Free rotating group:
 O21(H21a,H21b)
2.b Rotating group:
 O16(H16a,H16b), O17(H17a,H17b), O18(H18a,H18b), O19(H19a,H19b), O20(H20a)
2.c 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)
;
_olex2_submission_special_instructions 'No special instructions were received'