The lithium chloride complex of the <i>anti</i> isomer of the bridged spherand C~50~H~48~O~6~
Helgeson, Roger C.; Knobler, Carolyn B.; Maverick, Emily F.; Trueblood, Kenneth N.; Deceased 7 May 1998; Acta Crystallographica Section C 56 (2000) 795–797; doi:10.1107/S0108270100005722

data_2011120
_publ_section_title
;
 The lithium chloride complex of the <i>anti</i> isomer of the bridged
 spherand C~50~H~48~O~6~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              795
_journal_page_last               797
_journal_paper_doi               10.1107/S0108270100005722
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Li(C50 H48 O6)]Cl1, H2 O1'
_chemical_formula_moiety         'C50 H48 O6 . Li1 Cl1 . H2 O1'
_chemical_formula_sum            'C50 H50 Cl Li O7'
_chemical_formula_weight         805.29
_chemical_name_systematic
;
11,12,24,25-Tetrahydro-28,34-dimethoxy-3,6,16,19,31,37-hexamethyl-
1,21[1',3']:8,14[1",3"]-dibenzeno-10H,23H-tetrabenzo[f,h,o,z][1,5,10,14]-
tetraoxacyclooctadecin]
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.486(5)
_cell_length_b                   12.1755(13)
_cell_length_c                   16.995(2)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     8705.8(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993) and local programs
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .0991
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27872
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    .139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .72
_refine_diff_density_min         -.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .074
_refine_ls_shift/su_max          -.026
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1366P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .241
_reflns_number_gt                4825
_reflns_number_total             10410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1274.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51
time).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (108 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1366P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1366P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8705.8(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011120
_cod_database_fobs_code          2011120