Calix[4]arenes Linked to Multiple Bidentate N-Donors: Potential Ligands for Synthetic Modeling of Multinuclear Metalloenzymes
Spencer, Douglas J. E.; Johnson, Bryan J.; Johnson, Brian J.; Tolman, William B.; Organic Letters 4 (2002) 1391–; doi:10.1021/ol025715g

data_1507447
_publ_section_title
;
 Calix[4]arenes Linked to Multiple Bidentate N-Donors:&#x2009; Potential
 Ligands for Synthetic Modeling of Multinuclear Metalloenzymes
;
_journal_issue                   8
_journal_name_full               'Organic Letters'
_journal_page_first              1391
_journal_paper_doi               10.1021/ol025715g
_journal_volume                  4
_journal_year                    2002
_chemical_compound_source        'Doug Spencer'
_chemical_formula_moiety         'C100 H112 N8 O8'
_chemical_formula_sum            'C100 H112 N8 O8'
_chemical_formula_weight         1553.98
_chemical_name_common            01059
_chemical_name_systematic
; 
 CalixPyBz 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.269(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.382(9)
_cell_length_b                   14.509(5)
_cell_length_c                   19.533(6)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.560
_cell_measurement_theta_min      4.860
_cell_volume                     8722(5)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_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    0.0585
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7674
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+7.3492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                5433
_reflns_number_total             7674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol025715g_s2.cif
_cod_data_source_block           01059
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1507447