A Series of Homochiral Helical Metal‒Organic Frameworks Based on Proline Derivatives
Xu, Zhong-Xuan; Ma, Yu-Lu; Xiao, Yu; Zhang, Lei; Zhang, Jian; Crystal Growth & Design 15 (2015) 5901–; doi:10.1021/acs.cgd.5b01359

data_4513690
_publ_section_title
;
 A Series of Homochiral Helical Metal--Organic Frameworks Based on Proline
 Derivatives
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5901
_journal_paper_doi               10.1021/acs.cgd.5b01359
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C16 H10 Cd1.5 N2 O9'
_chemical_formula_weight         542.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 106.694(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8156(11)
_cell_length_b                   6.9955(4)
_cell_length_c                   14.4043(7)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    100.12(10)
_cell_measurement_theta_max      74.1903
_cell_measurement_theta_min      3.2001
_cell_volume                     2202.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.12(10)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3978
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    12.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.59532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2599
_reflns_number_total             2844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01359_si_001.cif
_cod_data_source_block           1-D
_cod_depositor_comments
'Adding full bibliography for 4513689--4513696.cif.'
_cod_original_cell_volume        2202.13(19)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4513690