Synthesis and structures of the group 1 metal/germanium cage complexes [M(µ-OC6H3Ph2-2,6)3Ge] (M = Li, Na, K, Rb, Cs); periodic trends and alkali metal dependent arene bonding
Weinert, Charles S.; Fanwick, Phillip E.; Rothwell, Ian P.; Dalton Transactions  (2003) 1795–; doi:10.1039/b301623d

data_7012822
_publ_section_title
;
 Synthesis and structures of the group 1 metal/germanium cage complexes
 [M(&#x00B5;-OC6H3Ph2-2,6)3Ge] (M = Li, Na, K, Rb, Cs); periodic trends
 and alkali metal dependent arene bonding
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1795
_journal_paper_doi               10.1039/b301623d
_journal_year                    2003
_chemical_formula_moiety         'C54 H39 Cs1 Ge1 O3'
_chemical_formula_sum            'C54 H39 Cs Ge O3'
_chemical_formula_weight         941.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             23-12-02
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1847(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.6426(9)
_cell_length_b                   10.7401(2)
_cell_length_c                   21.2400(4)
_cell_measurement_reflns_used    30647
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     8374.9(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30647
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.8172
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       needle
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         2.12
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0510P)^2^+5.4985P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                7407
_reflns_number_total             9425
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b301623d.txt
_cod_data_source_block           SW3401
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_angle_publ_flag'
value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (208
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (78 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C54 H39 Cs1 Ge1 O3'
_cod_database_code               7012822