Design of a Synthetic Foldamer that Modifies the Growth of Calcite Crystals
Lara A. Estroff; Christopher D. Incarvito; Andrew D. Hamilton; Journal of the American Chemical Society 126 (2004) 2–3; doi:10.1021/ja037614z

data_4060206
_publ_contact_author
;
     Dr. Andrew D. Hamilton
     Department of Chemistry
     Yale University
     225 Prospect Street
     P.O. Box 208107
     New Haven, CT 06520-8107
     USA
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_publ_contact_author_email       andrew.hamilton@yale.edu
_publ_contact_author_fax         '+203 432 3221'
_publ_contact_author_phone       '+203 432 5570'
_publ_section_title
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Design of a Synthetic Foldamer that Modifies the Growth of Calcite Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2
_journal_page_last               3
_journal_paper_doi               10.1021/ja037614z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C33 H44 N6 O19 S4'
_chemical_formula_weight         956.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                86.844(2)
_cell_angle_beta                 82.792(2)
_cell_angle_gamma                71.115(2)
_cell_formula_units_Z            4
_cell_length_a                   13.6343(14)
_cell_length_b                   14.1508(14)
_cell_length_c                   23.889(2)
_cell_measurement_reflns_used    874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.20
_cell_volume                     4325.9(8)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43537
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16022
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.728
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3155
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                7360
_reflns_number_total             16022
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4060206