A Novel Right-Angled Ligand that Forms Polymeric Metal−Organic Frameworks with Nanometer-Sized Square Cavities
Wong, Ken-Tsung; Liao, Yuan-Li; Peng, Ying-Chu; Wang, Chih-Chieh; Lin, Sue-Yi; Yang, Cheng-Han; Tseng, Shih-Min; Lee, Gene-Hsiang; Peng, Shie-Ming; Crystal Growth & Design 5 (2005) 667–; doi:10.1021/cg049822o

data_4505026
_publ_section_title
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 A Novel Right-Angled Ligand that Forms Polymeric Metal&#x2212;Organic
 Frameworks with Nanometer-Sized Square Cavities
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_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              667
_journal_paper_doi               10.1021/cg049822o
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C39 H30 N2 O'
_chemical_formula_weight         542.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.466(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3445(11)
_cell_length_b                   9.5239(6)
_cell_length_c                   17.1652(11)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.11
_cell_volume                     2989.8(3)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18223
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0016(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+2.4323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3272
_reflns_number_gt                2551
_reflns_number_total             5270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049822osi20040602_110959.cif
_cod_data_source_block           ic8288
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505026