Synthesis of Group 1 Metal 2,6-Diphenylphenoxide Complexes [M(OC6H3Ph2-2,6)] (M = Li, Na, K, Rb, Cs) and Structures of the Solvent-Free Complexes [Rb(OC6H3Ph2-2,6)]x and [Cs(OC6H3Ph2-2,6)]x: One-Dimensional Extended Arrays of Metal Aryloxides
Charles S. Weinert; Phillip E. Fanwick; Ian P. Rothwell; Inorganic Chemistry 42 (2003) 6089–6094; doi:10.1021/ic0346580

data_4314294
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       rothwell@purdue.edu
_publ_contact_author_fax         1(765)494-0239
_publ_contact_author_name        'Ian P. Rothwell'
_publ_contact_author_phone       1(765)494-7012
_publ_section_title
;
 Synthesis of Group 1 Metal 2,6-Diphenylphenoxide Complexes
 [M(OC6H3Ph2-2,6)] (M = Li, Na, K, Rb, Cs) and Structures of the
 Solvent-Free Complexes [Rb(OC6H3Ph2-2,6)]x and [Cs(OC6H3Ph2-2,6)]x:
 One-Dimensional Extended Arrays of Metal Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6089
_journal_page_last               6094
_journal_paper_doi               10.1021/ic0346580
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C18 H13 Cs1 O1'
_chemical_formula_sum            'C18 H13 Cs O'
_chemical_formula_weight         378.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.989(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7492(6)
_cell_length_b                   7.3061(3)
_cell_length_c                   16.9160(8)
_cell_measurement_reflns_used    10697
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1425.46(12)
_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    Direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9964
_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  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10697
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.7735
_exptl_absorpt_correction_T_min  0.4353
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                2935
_reflns_number_total             3392
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic0346580si20030804_041216_2.cif
_cod_data_source_block           SW3336
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (125
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (43 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C18 H13 Cs1 O1'
_cod_database_code               4314294