Self-Assembly of Pentaphenol Adducts: Formation of 3D Network and Ladder-type Supramolecular Structures in the Solid State
Jayaraman, Akhila; Balasubramaniam, Venkataramanan; Valiyaveettil, Suresh; Crystal Growth & Design 6 (2006) 636–; doi:10.1021/cg050250x

data_4504514
_publ_section_title
;
 Self-Assembly of Pentaphenol Adducts:&#x2009; Formation of 3D Network and
 Ladder-type Supramolecular Structures in the Solid State
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              636
_journal_paper_doi               10.1021/cg050250x
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C43 H44 N4 O7'
_chemical_formula_weight         728.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.303(7)
_cell_angle_beta                 100.593(7)
_cell_angle_gamma                111.273(7)
_cell_formula_units_Z            2
_cell_length_a                   9.365(3)
_cell_length_b                   10.982(4)
_cell_length_c                   20.548(7)
_cell_measurement_reflns_used    818
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.38
_cell_volume                     1906.3(11)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.1328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   'Sadabs, (Sheldirck 2001)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.224
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_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                3809
_reflns_number_total             6695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050250xsi20050603_112423.cif
_cod_data_source_block           4042
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1906.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504514