#==============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Dr. Simona Galli'
_publ_contact_author_address
;
      Dipartimento di Scienza e Alta Tecnologia
      Universita' dell'Insubria
      Via Valleggio 11, 22100 Como - Italy
;
_publ_contact_author_email        'simona.galli@uninsubria.it'
_publ_contact_author_fax          '+39-031-2386630'
_publ_contact_author_phone        '+39-031-2386627'

_publ_requested_journal           'CrystEngComm'
_publ_requested_category          ?

_publ_contact_letter
;  
;

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code          ?
_journal_paper_category           ?
_iucr_compatibility_tag           ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ? 
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ? 
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
A Highly Porous Interpenetrated MOF-5 Type Network
Based on Bipyrazolate Linkers
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary. 

loop_
    _publ_author_name
    _publ_author_address

  
    'Quartapelle Procopio, Elisa'
;   Departamento de Química Inorgánica,
    Universidad de Granada,
    Av. Fuentenueva s/n, 18071 Granada - Spain
;
    'Padial, Natalia M.'
;   Departamento de Química Orgánica,
    Universidad de Granada,
    Av. Fuentenueva s/n, 18071 Granada - Spain
;
    'Masciocchi, Norberto'
;   Dipartimento di Scienza e Alta Tecnologia
    Universita' dell'Insubria
    Via Valleggio 11, 22100 Como - Italy
;
    'Galli, Simona'
;   Dipartimento di Scienza e Alta Tecnologia
    Universita' dell'Insubria
    Via Valleggio 11, 22100 Como - Italy
;
    'Oltra,J. Enrique'
;   Departamento de Química Orgánica,
    Universidad de Granada,
    Av. Fuentenueva s/n, 18071 Granada - Spain
;
   'Barea, Elisa'
;   Departamento de Química Inorgánica,
    Universidad de Granada,
    Av. Fuentenueva s/n, 18071 Granada - Spain
;  
    'Navarro, Jorge A.R.'
;   Departamento de Química Inorgánica
    Universidad de Granada
    Av. Fuentenueva s/n, 18071 Granada - Spain
;

#==============================================================================

#data_Compound_Co4OL3

_chemical_name_systematic                           
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          'C66 H102 Co4 N20 O16'
_chemical_formula_structural      'Co4 O1 (C14 H12 N4 O)3 (C3 H7 N1 O1)8 (H2 O)5'
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C66 H102 Co4 N20 O16'
_chemical_formula_weight          1635.37
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
    _atom_type_symbol
    _atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    
    C  C  'International Tables for Crystallography (Vol. IV)'
    H  H  'International Tables for Crystallography (Vol. IV)'
    Co Co 'International Tables for Crystallography (Vol. IV)'
    N  N  'International Tables for Crystallography (Vol. IV)'
    O  O  'International Tables for Crystallography (Vol. IV)'
            
#==============================================================================

# 1.5. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system        cubic
_space_group_name_H-M_alt 	  'I-43m'
_space_group_name_Hall   	    '?'

loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, z'
	'-x, -z, y'
	'-x, z, -y'
	'-x, y, -z'
	'-x+1/2, -y+1/2, z+1/2'
	'-x+1/2, -z+1/2, y+1/2'
	'-x+1/2, z+1/2, -y+1/2'
	'-x+1/2, y+1/2, -z+1/2'
	'-y, -x, z'
	'-y, -z, x'
	'-y, z, -x'
	'-y, x, -z'
	'-y+1/2, -x+1/2, z+1/2'
	'-y+1/2, -z+1/2, x+1/2'
	'-y+1/2, z+1/2, -x+1/2'
	'-y+1/2, x+1/2, -z+1/2'
	'-z, -x, y'
	'-z, -y, x'
	'-z, y, -x'
	'-z, x, -y'
	'-z+1/2, -x+1/2, y+1/2'
	'-z+1/2, -y+1/2, x+1/2'
	'-z+1/2, y+1/2, -x+1/2'
	'-z+1/2, x+1/2, -y+1/2'
	'z, -x, -y'
	'z, -y, -x'
	'z, y, x'
	'z, x, y'
	'z+1/2, -x+1/2, -y+1/2'
	'z+1/2, -y+1/2, -x+1/2'
	'z+1/2, y+1/2, x+1/2'
	'z+1/2, x+1/2, y+1/2'
	'y, -x, -z'
	'y, -z, -x'
	'y, z, x'
	'y, x, z'
	'y+1/2, -x+1/2, -z+1/2'
	'y+1/2, -z+1/2, -x+1/2'
	'y+1/2, z+1/2, x+1/2'
	'y+1/2, x+1/2, z+1/2'
	'x, -y, -z'
	'x, -z, -y'
	'x, z, y'
	'x, y, z'
	'x+1/2, -y+1/2, -z+1/2'
	'x+1/2, -z+1/2, -y+1/2'
	'x+1/2, z+1/2, y+1/2'
	'x+1/2, y+1/2, z+1/2'

_cell_length_a  16.61027(66)
_cell_length_b  16.61027(66)
_cell_length_c  16.61027(66)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 4582.79(54)
_cell_formula_units_Z     2                  
_cell_measurement_temperature     298        

_pd_calibration_special_details      
; ?
;
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn     1.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2508

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial               20      # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               20      # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               0.1     # parallel to 
                                          # scattering vector 
                                          # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                          
;
?
;
_pd_spec_mount_mode         reflection    # options are 'reflection' 
                                          # or 'transmission'

_pd_spec_shape              flat_sheet    # options are 'cylinder',
                                          # 'flat_sheet' or 'irregular'

_pd_char_particle_morphology plate-like                      
_pd_char_colour             'bright blue' # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type    ?        
_exptl_absorpt_correction_T_min   ?        
_exptl_absorpt_correction_T_max   ?        

#==============================================================================

# 1.6. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;

_diffrn_ambient_temperature      298                    
_diffrn_source_target            Cu                                     
_diffrn_source_type              'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'       
_diffrn_detector_type            'Bruker AXS Lynxeye Linear PSD'        
_pd_meas_scan_method             step           # options are 'step', 'cont',
                                                # 'tof', 'fixed' or
                                                # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
    _diffrn_radiation_type  'Cu K\a'                 
    _diffrn_radiation_wavelength             
       CuK\a~1~ 1.54056
       CuK\a~2~ 1.54439
_diffrn_radiation_monochromator   'Ni filter'                

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points       4501                                     
_pd_meas_2theta_range_min          5                   
_pd_meas_2theta_range_max         95                   
_pd_meas_2theta_range_inc          0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec           ?                    
_pd_instr_dist_spec/detc          ?                    
_pd_meas_2theta_fixed             ?                    

# The following fields are used to identify the programs used.

_computing_data_collection        'D8 Commander (Bruker AXS)'
_computing_cell_refinement        'TOPAS-R (Bruker AXS)'
_computing_data_reduction         
_computing_structure_solution     'TOPAS-R (Bruker AXS)'
_computing_structure_refinement   'TOPAS-R (Bruker AXS)'
_computing_molecular_graphics     ?
_computing_publication_material   'TOPAS-R (Bruker AXS)'

#==============================================================================

# 1.7. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details

;
  The use of the following rigid body description for the
  crystallographically independent portion of the ligand
  4,4'-buta-1,3-diyne-1,4-diylbis(3,5-dimethyl-pyrazole)
 
  z_matrix Dummy
  z_matrix C3   Dummy    3.50
  z_matrix C4   C3       1.36    Dummy  126
  z_matrix N1   C4       1.36    C3     108    Dummy  180
  z_matrix C5   C4       1.50    C3     126    Dummy    0
  z_matrix H51  C5       0.95    C4     109.5      C3   0
  z_matrix H52  C5       0.95    C4     109.5      C3 120
  z_matrix C2   C3       1.50    C4     126        N1 180
  z_matrix C1   C3       1.74    C4     126        N1 180
    
  located in [0.0, 0, 0.5] and rotated of (0, 0, 135) degrees with respect
  to the crystallographic axes a, b and c does not allow the derivation of
  statistically meaningful s.u.'s for its atoms.
;
 
# The next three items are given as text
_pd_proc_ls_profile_function      'fundamental parameters approach'  
_pd_proc_ls_background_function   'Chebychev polynomial'     
_pd_proc_ls_pref_orient_corr      ?
_pd_proc_ls_prof_R_factor         0.006          
_pd_proc_ls_prof_wR_factor        0.012         
_pd_proc_ls_prof_wR_expected      0.003        

_refine_special_details
; ?
;

_refine_ls_structure_factor_coef     Inet
_refine_ls_matrix_type               fullcycle
_refine_ls_weighting_scheme          '1/[Y~i~]'
_refine_ls_hydrogen_treatment        ?
_refine_ls_extinction_method         none        
_refine_ls_extinction_coef           ?           
_refine_ls_number_parameters         41
_refine_ls_number_restraints         0
_refine_ls_number_constraints        ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all       ?

_refine_ls_restrained_S_all          ?           
_refine_ls_restrained_S_obs          ?
_refine_ls_shift/su_max             .01
_refine_ls_shift/su_mean             ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min          6.5             
_pd_proc_2theta_range_max         95             
_pd_proc_2theta_range_inc          0.02

loop_
      _pd_proc_wavelength       1.540562    1.544390   

_pd_block_diffractogram_id        ?            # The id used for the block
                                               # containing the powder 
                                               # pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions    ?             
_pd_proc_info_data_reduction      ?

#==============================================================================

# 1.8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Co  Co  8  0.08242(33) 0.08242(33) 0.08242(33) 1 5.00(53)
O   O   2  0           0           0           1 5.00(53)
C1  C  12  0           0           0.6059585   1 7.00(53)
C2  C  12  0           0           0.6204074   1 7.00(53)
C3  C  12  0           0           0.710713    1 7.00(53)
C4  C  24 -0.0468387   0.0468387   0.7588391   1 7.00(53)
C5  C  24 -0.1075691   0.1075691   0.7309332   1 7.00(53)
H51 H  24 -0.1086277   0.1086277   0.6737592   1 7.00(53)
H52 H  48 -0.1593132   0.09328351  0.7506707   1 7.00(53)
N1  N  24 -0.02894791  0.02894791  0.8367088   1 7.00(53)

