A Benzaldehyde Derivative as a Chelating Ligand: Helical Manganese(II) Coordination Polymers Assembling into a Porous Solid
Dulcevscaia, Galina; Liu, Shi-Xia; Hauser, Jörg; Krämer, Karl W.; Frei, Gabriela; Müller, Andreas; Decurtins, Silvio; Crystal Growth & Design 13 (2013) 4138–; doi:10.1021/cg400972k

data_4508286
_publ_section_title
;
 A Benzaldehyde Derivative as a Chelating Ligand: Helical Manganese(II)
 Coordination Polymers Assembling into a Porous Solid
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4138
_journal_paper_doi               10.1021/cg400972k
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H54 Mn4 N2 O22'
_chemical_formula_sum            'C40 H54 Mn4 N2 O22'
_chemical_formula_weight         1134.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   46.2653(5)
_cell_length_b                   46.2653(5)
_cell_length_c                   15.95404(18)
_cell_measurement_reflns_used    18817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.884
_cell_measurement_theta_min      2.218
_cell_volume                     29574.1(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0003842
_diffrn_orient_matrix_UB_12      -0.0154469
_diffrn_orient_matrix_UB_13      -0.0043855
_diffrn_orient_matrix_UB_21      0.017623
_diffrn_orient_matrix_UB_22      0.0086233
_diffrn_orient_matrix_UB_23      -0.0042367
_diffrn_orient_matrix_UB_31      0.0016501
_diffrn_orient_matrix_UB_32      -0.0007033
_diffrn_orient_matrix_UB_33      0.0440318
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66922
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             10512
_exptl_crystal_size_max          0.3612
_exptl_crystal_size_mid          0.0649
_exptl_crystal_size_min          0.0558
_platon_squeeze_details
;
;
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.112(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13414
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                11129
_reflns_number_total             13414
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400972k_si_002.cif
_cod_data_source_block           13sd009
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4508286