Metal ion complexation by a new, highly sterically hindered, bowl-shaped carboxylate ligand
Chavez, Ferman A.; Que Jr., Lawrence; Tolman, William B.; Chemical Communications  (2001) 111–; doi:10.1039/b006647h

data_7115093
_publ_section_title
;
 Metal ion complexation by a new, highly sterically hindered, bowl-shaped
 carboxylate ligand
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              111
_journal_paper_doi               10.1039/b006647h
_journal_year                    2001
_chemical_formula_sum            'C171 H174 O6'
_chemical_formula_weight         2325.10
_chemical_name_systematic        99264
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.040(1)
_cell_angle_beta                 82.286(1)
_cell_angle_gamma                84.717(1)
_cell_formula_units_Z            2
_cell_length_a                   13.2288(7)
_cell_length_b                   21.7697(11)
_cell_length_c                   26.0770(13)
_cell_measurement_reflns_used    7323
_cell_measurement_temperature    293(2)
_cell_volume                     7208.1(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            63469
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1661
_refine_ls_number_reflns         32161
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.708
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                14550
_reflns_number_total             32161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006647h.txt
_cod_data_source_block           99264v
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7208.15(1.07)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115093