Transformation of One-Dimensional Achiral Structure to Three-Dimensional Chiral Structure: Mechanistic Study and Catalytic Activities of Chiral Structure.
Rao, Purna Chandra; Chaudhary, Sonu Pratap; Kuznetsov, Denis; Mandal, Sukhendu; Inorganic chemistry 55 (2016) 12669–12674; doi:10.1021/acs.inorgchem.6b01836

data_4348943
_publ_section_title
;
 Transformation of One-Dimensional Achiral Structure to Three-Dimensional
 Chiral Structure: Mechanistic Study and Catalytic Activities of Chiral
 Structure.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12669
_journal_page_last               12674
_journal_paper_doi               10.1021/acs.inorgchem.6b01836
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C32 H26 Cu2 N4 O14'
_chemical_formula_weight         817.65
_chemical_name_common            coppercarboxylatecoordinationpolymer
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.0550(2)
_cell_length_b                   11.0550(2)
_cell_length_c                   47.6676(10)
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.364
_cell_measurement_theta_min      3.015
_cell_volume                     5045.12(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            26345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       rod
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+5.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6327
_reflns_number_total             6847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01836_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        5045.1(2)
_cod_database_code               4348943
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.775
_shelxl_version_number           2014-3
_shelx_res_checksum              36638
_shelx_hkl_checksum              28987