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_4513003
_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 O30 Sm2'
_chemical_formula_sum            'C34 H24 Cu4 O30 Sm2'
_chemical_formula_weight         1467.39
_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                63.048(2)
_cell_angle_beta                 83.259(3)
_cell_angle_gamma                80.009(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5654(16)
_cell_length_b                   13.0337(17)
_cell_length_c                   14.192(2)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     1876.2(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39105
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0580P)^2^+1.4320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                7137
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00327_si_002.cif
_cod_data_source_block           mo_1112_czl_wk_13091103_0m
_cod_depositor_comments
'Adding full bibliography for 4513003--4513006.cif.'
_cod_database_code               4513003
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O26-H26a = O26-H26b
 0.85 with sigma of 0.01
 H26a-H26b
 1.4 with sigma of 0.02
 O30-H30a = O30-H30b
 0.85 with sigma of 0.01
 H30a-H30b
 1.4 with sigma of 0.02
 O28-H28a = O28-H28b
 0.85 with sigma of 0.01
 H28a-H28b
 1.4 with sigma of 0.02
3.a Riding coordinates:
 O26(H26a,H26b), O27(H27a,H27b)
3.b Rotating group:
 O25(H25a,H25b), O29(H29a,H29b)
3.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), C27(H27), C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'