Coordination symmetry-dependent structure restoration function of one-dimensional MOFs by molecular respiration.
Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Carlucci, Lucia; Mercandelli, Pierluigi; Proserpio, Davide M.; Tanaka, Hideki; Kaneko, Katsumi; Kanoh, Hirofumi; The journal of physical chemistry. B 110 (2006) 25565–25567; doi:10.1021/jp065438l

data_1505764
_publ_section_title
;
 Coordination symmetry-dependent structure restoration function of
 one-dimensional MOFs by molecular respiration.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              25565
_journal_page_last               25567
_journal_paper_doi               10.1021/jp065438l
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C52 H72 Cu2 N8 O22 S4'
_chemical_formula_weight         1416.50
_chemical_name_systematic
;

 ?

;
_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                 105.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.3572(8)
_cell_length_b                   7.9688(2)
_cell_length_c                   17.4501(6)
_cell_measurement_reflns_used    7131
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.36
_cell_volume                     3268.97(18)
_computing_cell_refinement       'Bruker SMART'
_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
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.761
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_device_type  '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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11053
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7831
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;

SADABS Sheldrick 1996

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          6.573
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+6.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                5379
_reflns_number_total             6214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp065438lsi20061023_073950.cif
_cod_data_source_block           ots73
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505764