A novel polythreaded metal‒organic framework with inherent features of different side arms and five-fold interpenetration
Wen, Gui-Lin; Wang, Yao-Yu; Zhang, Ya-Nan; Yang, Guo-Ping; Fu, Ai-Yun; Shi, Qi-Zhen; CrystEngComm 11 (2009) 1519–; doi:10.1039/b901529a

data_7200959
_publ_section_title
;
 A novel polythreaded metal--organic framework with inherent features
 of different side arms and five-fold interpenetration
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1519
_journal_paper_doi               10.1039/b901529a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C104 H82 Cu4 N16 O29 S4'
_chemical_formula_weight         2402.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.934(4)
_cell_angle_beta                 113.562(4)
_cell_angle_gamma                106.287(4)
_cell_formula_units_Z            1
_cell_length_a                   13.475(3)
_cell_length_b                   14.578(3)
_cell_length_c                   16.099(3)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      2.35
_cell_volume                     2667.7(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.1816
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13718
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3700
_reflns_number_total             9445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901529a.txt
_cod_data_source_block           xb2385m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2667.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200959