Crystal structures of 8-arylethynyl substituted guanosine derivatives: are hydrogen-bonded ribbons a surprise?
Lim, Jaebum; Miljanić, Ognjen Š.; CrystEngComm 13 (2011) 5309–; doi:10.1039/c1ce05618b

data_7206431
_publ_section_title
;
 Crystal structures of 8-arylethynyl substituted guanosine derivatives:
 are hydrogen-bonded ribbons a surprise?
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5309
_journal_paper_doi               10.1039/c1ce05618b
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H22 N6 O8, 2 C H Cl3'
_chemical_formula_sum            'C25 H24 Cl6 N6 O8'
_chemical_formula_weight         749.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.754(1)
_cell_length_b                   10.353(1)
_cell_length_c                   31.859(3)
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      1.28
_cell_volume                     3217.2(5)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        23.64
_diffrn_reflns_theta_max         23.64
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_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.590
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_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXS v6.12'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.45
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         4782
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_refine_ls_R_factor_all          0.1195
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+10.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
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_reflns_number_gt                2814
_reflns_number_total             4782
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c1ce05618b.txt
_cod_data_source_block           k1230
_cod_depositor_comments
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The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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        3217.4(6)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7206431