Bestowing structure upon the pores of a supramolecular network
Baharan Karamzadeh; Thomas Eaton; Izabela Cebula; David Munoz Torres; Markus Neuburger; Marcel Mayor; Manfred Buck; Chem.Commun. 50 (2014) 14175–; doi:10.1039/C4cc05934D

data_7115937
_publ_section_title
;
 Bestowing structure upon the pores of a supramolecular network
;
_journal_name_full               Chem.Commun.
_journal_page_first              14175
_journal_paper_doi               10.1039/C4cc05934D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C48 H30'
_chemical_formula_sum            'C48 H30'
_chemical_formula_weight         606.77
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.789(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6393(13)
_cell_length_b                   10.6477(14)
_cell_length_c                   32.761(4)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    123
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3
_cell_volume                     3338.9(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            59189
_diffrn_reflns_theta_full        31.977
_diffrn_reflns_theta_max         32.629
_diffrn_reflns_theta_min         2.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1097
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0013064
_refine_ls_shift/su_mean         0.0000686
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.172 0.136 0.421E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0479
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_gt                9229
_reflns_number_total             12147
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.75
_oxford_diffrn_Wilson_scale      75.68
_oxford_refine_ls_r_factor_ref   0.0441
_oxford_refine_ls_scale          0.12723(13)
_oxford_reflns_number_all        12130
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4cc05934d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3338.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115937