Design and synthesis of nucleobase-incorporated metal‒organic materials
Zhang, Muwei; Lu, Weigang; Li, Jian-Rong; Bosch, Mathieu; Chen, Ying-Pin; Liu, Tian-Fu; Liu, Yangyang; Zhou, Hong-Cai; Inorganic Chemistry Frontiers 1 (2014) 159–; doi:10.1039/c3qi00042g

data_4350738
_publ_section_title
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 Design and synthesis of nucleobase-incorporated metal--organic materials
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_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              159
_journal_paper_doi               10.1039/c3qi00042g
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C126 H72 N42 O27 Zn9, C3 H7 N O'
_chemical_formula_sum            'C129 H79 N43 O28 Zn9'
_chemical_formula_weight         3267.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                97.544(5)
_cell_angle_beta                 100.609(5)
_cell_angle_gamma                111.627(5)
_cell_formula_units_Z            2
_cell_length_a                   19.801(7)
_cell_length_b                   20.162(7)
_cell_length_c                   27.225(9)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.5137
_cell_measurement_theta_min      2.2195
_cell_volume                     9692(6)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56718
_diffrn_reflns_theta_full        22.62
_diffrn_reflns_theta_max         22.62
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1882
_refine_ls_number_reflns         25509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                14669
_reflns_number_total             25509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00042g.txt
_cod_data_source_block           1_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4350738
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15), C16(H16), C19(H19),
 C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31), C36(H36),
  C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
 C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C63(H63), C64(H64),
  C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76), C78(H78),
 C79(H79), C84(H84), C85(H85), C87(H87), C88(H88), C91(H91), C92(H92), C94(H94),
  C95(H95), C100(H100), C103(H103), C105(H105), C109(H109), C110(H110),
 C114(H114), C115(H115), C118(H118), C120(H120), C124(H124), C125(H125),
 C127(H127), C13(H13), C1S(H1S)
2.c X=CH2 refined with riding coordinates:
 N104(H10A,H10B), N109(H10C,H10D), N114(H11A,H11B), N119(H11C,H11D), N124(H12A,
 H12B), N125(H12C,H12D)
;