Lanthanide Germanate Cluster Organic Frameworks Based on {Ln8Ge12} Clusters: From One-Dimensional Chains to Two-Dimensional Layers and Three-Dimensional Frameworks.
Li, Lei-Lei; Cao, Gao-Juan; Zhao, Jun-Wei; He, Huan; Yang, Bai-Feng; Yang, Guo-Yu; Inorganic chemistry 55 (2016) 5671–5683; doi:10.1021/acs.inorgchem.6b00754

data_4347893
_publ_section_title
;
 Lanthanide Germanate Cluster Organic Frameworks Based on {Ln8Ge12}
 Clusters: From One-Dimensional Chains to Two-Dimensional Layers and
 Three-Dimensional Frameworks.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5671
_journal_page_last               5683
_journal_paper_doi               10.1021/acs.inorgchem.6b00754
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C72 H148 Ge24 Nd16 O126, 16(O)'
_chemical_formula_sum            'C72 H188 Ge24 Nd16 O142'
_chemical_formula_weight         7376.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                107.175(5)
_cell_angle_beta                 91.052(3)
_cell_angle_gamma                97.001(6)
_cell_formula_units_Z            1
_cell_length_a                   15.1938(14)
_cell_length_b                   16.548(2)
_cell_length_c                   19.731(2)
_cell_measurement_reflns_used    6873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0148
_cell_volume                     4696.6(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36809
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.216
_exptl_absorpt_correction_T_max  0.3531
_exptl_absorpt_correction_T_min  0.2069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;

;
_refine_diff_density_max         3.010
_refine_diff_density_min         -4.587
_refine_diff_density_rms         0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         21289
_refine_ls_number_restraints     3860
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.1167
_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^)+(0.1300P)^2^+209.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.3361
_reflns_number_gt                12114
_reflns_number_total             21289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00754_si_007.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4347893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C5-C6 = C8-C9 = C11-C12 = C13-C14 = C14-C15
 1.53 with sigma of 0.01
 C17-C18 = C19-C20 = C20-C21 = C22-C23 = C23-C24 = C35-C36
 1.53 with sigma of 0.01
 C25-C26 = C26-C27 = C31-C32 = C32-C33 = C29-C30 = C34-C35
 1.53 with sigma of 0.01
 O15W-O38
 3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4.a Riding coordinates:
 O1W(H1A,H1B), O2W(H2A,H2B), O3W(H3A,H3B), O4W(H4A,H4B), O6W(H6A,H6B), O7W(H7A,
 H7B), O8W(H8A,H8B), O9W(H9A,H9B), O10W(H10A,H10B), O11W(H11A,H11B), O12W(H12A,
 H12B), O13W(H13A,H13B), O14W(H14A,H14B)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2C,H2D), C4(H4C,H4D), C5(H5C,H5D), C7(H7C,H7D), C8(H8C,H8D),
 C10(H10C,H10D), C11(H11C,H11D), C13(H13C,H13D), C14(H14C,H14D), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,
 H23B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B)
;
_olex2_submission_special_instructions 'No special instructions were received'