Structural impact of coordinating a helical 2,6-pyridyl diamide with divalent metals.
Preston, Adam J.; Gallucci, Judith C.; Parquette, Jon R.; Organic letters 8 (2006) 5259–5262; doi:10.1021/ol062086s

data_1506257
_publ_section_title
;
 Structural impact of coordinating a helical 2,6-pyridyl diamide with
 divalent metals.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5259
_journal_page_last               5262
_journal_paper_doi               10.1021/ol062086s
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '2(C34 H29 N5 O4 S Zn), C7 D8'
_chemical_formula_sum            'C75 H58 D8 N10 O8 S2 Zn2'
_chemical_formula_weight         1438.31
_chemical_name_common            'Parquette 1123'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
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_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 95.222(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.30150(10)
_cell_length_b                   15.6450(2)
_cell_length_c                   23.0613(3)
_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43791
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.441
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          -1.197
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+2.1164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1021
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                10062
_reflns_number_total             11655
_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           shelxl
_cod_original_cell_volume        3342.01(7)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1506257