Step-wise induction, amplification and inversion of molecular chirality through the coordination of chiral diamines with Zn(II) bisporphyrin
Sk Asif Ikbal; Sanfaori Brahma; Sankar Prasad Rath; Chem.Commun. 51 (2015) 895–; doi:10.1039/C4cc07955H

data_7116316
_publ_section_title
;
 Step-wise induction, amplification and inversion of molecular chirality
 through the coordination of chiral diamines with Zn(II) bisporphyrin
;
_journal_name_full               Chem.Commun.
_journal_page_first              895
_journal_paper_doi               10.1039/C4cc07955H
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration S
_chemical_formula_sum            'C368 H502 Cl8 N48 O3 Zn8'
_chemical_formula_weight         6452.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.292(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.8760(15)
_cell_length_b                   13.2663(7)
_cell_length_c                   26.3877(15)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     8508.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.1586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46713
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             3446
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 4864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1955
_refine_ls_number_reflns         28953
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.825
_reflns_number_gt                16815
_reflns_number_total             28953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc07955h2.cif
_cod_data_source_block           13mayd
_cod_database_code               7116316
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.899
_shelxl_version_number           2014-3
_shelx_res_checksum              10330