General strategy for lanthanide coordination polymers constructed from 1,1′-ferrocenedicarboxylic acid under hydrothermal conditions
Du, Xue-Dong; Zheng, Weiwei; Yi, Xiao-Hong; Zhao, Jiong-Peng; Wang, Peng; Wang, Chong-Chen; CrystEngComm 20 (2018) 2608–; doi:10.1039/C8CE00233A

data_7230453
_publ_section_title
;
 General strategy for lanthanide coordination polymers constructed from
 1,1&#x2032;-ferrocenedicarboxylic acid under hydrothermal conditions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2608
_journal_paper_doi               10.1039/C8CE00233A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H26 Eu2 Fe3 O13, 0.31(C2 H6 O)'
_chemical_formula_sum            'C36.62 H27.86 Eu2 Fe3 O13.31'
_chemical_formula_weight         1152.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-04-07 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7692(12)
_cell_length_b                   10.8892(9)
_cell_length_c                   21.5846(16)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.626
_cell_measurement_theta_min      2.324
_cell_volume                     3471.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21791
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    4.856
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5060
_reflns_number_total             8593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00233a2.cif
_cod_data_source_block           150928c
_cod_depositor_comments
'Adding full bibliography for 7230440--7230465.cif.'
_cod_database_code               7230453
_shelx_estimated_absorpt_t_max   0.697
_shelx_estimated_absorpt_t_min   0.429
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C38-O14
 1.42 with sigma of 0.02
 C38-C37
 1.52 with sigma of 0.02
 H14-O13
 2.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C38 \\sim O14 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(O13) \\sim Ueq, : with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(O14) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(O14)=Sof(H14)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=FVAR(1)
5.a Rotating group:
 O13(H13A,H13B)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
5.e Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'