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_4347887
_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         'C122 H180 Ge24 N20 Nd20 O142, 18(O)'
_chemical_formula_sum            'C122 H212 Ge24 N20 Nd20 O160'
_chemical_formula_weight         9146.08
_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                87.050(4)
_cell_angle_beta                 84.278(3)
_cell_angle_gamma                83.494(2)
_cell_formula_units_Z            1
_cell_length_a                   15.9088(19)
_cell_length_b                   16.755(2)
_cell_length_c                   22.433(3)
_cell_measurement_reflns_used    16097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.5671
_cell_volume                     5906.6(13)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46138
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.05
_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    7.420
_exptl_absorpt_correction_T_max  0.4696
_exptl_absorpt_correction_T_min  0.2802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.042
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         26533
_refine_ls_number_restraints     3487
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+7.5128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                21895
_reflns_number_total             26533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00754_si_011.cif
_cod_data_source_block           10
_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_cell_volume        5906.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4347887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 N2, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim N1 \\sim N2 \\sim N3 \\sim N4
\\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9 \\sim N10 \\sim O1 \\sim O2 \\sim
O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11
\\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19
\\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27
\\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O35
\\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O43
\\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim O50 \\sim O51
\\sim O52 \\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim O58 \\sim
O10W \\sim O12W \\sim O13W \\sim O11W \\sim O1W \\sim O2W \\sim O3W \\sim O4W
\\sim O5W \\sim O6W \\sim O7W \\sim O8W \\sim O9W \\sim O14W \\sim O15W \\sim
O16W \\sim O17W \\sim O18W \\sim O19W \\sim O20W \\sim O21W \\sim O22W: within
3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Riding coordinates:
 O58(H58A), O10W(H10A,H10B), O12W(H12A,H12B), O13W(H13A,H13B), O11W(H11A,H11B),
  O1W(H1A,H1B), O2W(H2A,H2B), O3W(H3A,H3B), O4W(H4A,H4B), O5W(H5A,H5B), O6W(H6A,
 H6B), O7W(H7A,H7B), O8W(H8A,H8B), O9W(H9A,H9B)
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), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,
 H33B), C35(H35A,H35B), C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B),
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27), C48(H48),
 C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58), C60(H60)
;
_olex2_submission_special_instructions 'No special instructions were received'