Engineering of porous π-stacked solids using mechanochemistry
Nichols, Peter J.; Raston, Colin L.; Steed, Jonathan W.; Chemical Communications  (2001) 1062–; doi:10.1039/b103411c

data_7114889
_publ_section_title
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 Engineering of porous \p-stacked solids using mechanochemistry
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1062
_journal_paper_doi               10.1039/b103411c
_journal_year                    2001
_chemical_formula_sum            'C212 H239 N26 Na Ni4 O79.5 S8'
_chemical_formula_weight         4937.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.440(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   51.7470(8)
_cell_length_b                   14.8734(3)
_cell_length_c                   30.5036(6)
_cell_measurement_temperature    123(2)
_cell_volume                     22926.0(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi+omega frames to complete'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33241
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   Scalepack
_exptl_absorpt_process_details   'Otwinowski & Minor, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           block
_refine_ls_number_parameters     1652
_refine_ls_number_reflns         19118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+27.4186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                11328
_reflns_number_total             19118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103411c.txt
_cod_data_source_block           js09
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2468.80
_cod_original_formula_units_Z            8
_cod_original_cell_volume        22926.0(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C106 H119.50 N13 Na0.50 Ni2 O39.75 S4'
_cod_database_code               7114889