# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

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

# 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        '+39-958-2386627'
 
 _publ_requested_journal           'Journal of Materials Chemistry'
 _publ_requested_category          'FA'
 
 _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
;
When long bis(pyrazolates) meet late transition metals:
structure, stability and adsorption of
MOFs featuring large parallel channels

;
 
 # 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

     'Galli, Simona'
;    Dipartimento di Scienza e Alta Tecnologia,
     Universita' degli Studi dell'Insubria,
     Via Valleggio 11, 22100 Como - Italy.
;
     'Maspero, Angelo'
;    Dipartimento di Scienza e Alta Tecnologia,
     Universita' degli Studi dell'Insubria,
     Via Valleggio 11, 22100 Como - Italy.   
;
     'Giacobbe, Carlotta'
;    Dipartimento di Scienza e Alta Tecnologia,
     Universita' degli Studi dell'Insubria,
     Via Valleggio 11, 22100 Como - Italy.
; 
     'Palmisano Giovanni'
;    Dipartimento di Scienza e Alta Tecnologia,
     Universita' degli Studi dell'Insubria,
     Via Valleggio 11, 22100 Como - Italy.
;
     'Nardo, Luca'
;    Dipartimento di Scienze della Salute, 
     Universita' di Milano Bicocca,
     Via Cadore 48, 20900 Monza - Italy.
;
     'Angiolina, Comotti'
;    Dipartimento di Scienza dei Materiali,
     Universita' di Milano Bicocca,
     Via Cozzi 55, 20100 Milano - Italy
;
     'Bassanetti, Irene'
;    Dipartimento di Scienza dei Materiali,
     Universita' di Milano Bicocca,
     Via Cozzi 55, 20100 Milano - Italy
;
    'Sozzani, Piero'
;   Dipartimento di Scienza dei Materiali,
    Universita' di Milano Bicocca,
    Via Cozzi 55, 20100 Milano - Italy
;
    'Masciocchi, Norberto'
;    Dipartimento di Scienza e Alta Tecnologia,
     Universita' degli Studi dell'Insubria,
     Via Valleggio 11, 22100 Como - Italy.
;
 
 #==============================================================================
 
data_Compound_ZnBPEB

_chemical_name_systematic        
;
(1,4-bis(1H-pyrazol-4-ylethynyl)benzene)-(Zn(ii))
;
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H8 N4 Zn'
_chemical_formula_structural     'Zn (C16 H8 N4)'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C16 H8 N4 Zn'
_chemical_formula_weight         321.7
_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)'
N N   'International Tables for Crystallography (Vol. IV)'
Zn Zn 'International Tables for Crystallography (Vol. IV)'

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

_space_group_crystal_system      'orthorhombic'
_space_group_name_H-M_alt        Cccm
_space_group_name_Hall           ?

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

_cell_length_a  25.3033(36)
_cell_length_b  26.4643(34)
_cell_length_c  7.30733(63)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 4893.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    0.87
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              10	# perpendicular to 
					# equatorial plane

_pd_spec_size_equat              20	# parallel to 
					# scattering vector
					# in transmission

_pd_spec_size_thick              0.2	# parallel to 
					# scattering vector
					# in reflection

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

_pd_spec_mounting                
; packed powder pellet
;
_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     ?
_pd_char_colour                  'white'	# use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    13.77
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

_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 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     1.5418  # 1.5406, 1.5443 
_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        5051
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        105
_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      'Bruker AXS Commander'
_computing_cell_refinement      'TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)'
_computing_data_reduction       ?
_computing_structure_solution   'TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)'
_computing_structure_refinement 'TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)'
_computing_molecular_graphics   'Schakal99 (E.Keller Chem.Uns.Zeit, 1980,14,56)'
_computing_publication_material
;
TOPAS-R (Bruker AXS, V 3.0, 2005, Germany)
Schakal99 (E.Keller Chem.Uns.Zeit, 1980,14,56)
;

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

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

_pd_proc_ls_special_details      
; 
   The crystallographically independent portion of the organic ligand
   was described, through the Topas-R z-matrix formalism,
   by the following rigid body:
  
         z_matrix   Du
	 z_matrix   C1   Du    =r1;
	 z_matrix   C2   C1    =r1;    Du   60
	 z_matrix   H2   C2    =r2;    C1  120    Du   180
	 z_matrix   C2a  C1    =r1;    C2  120    H2   180
	 z_matrix   H2a  C2a   =r2;    C1  120    Du   180
	 z_matrix   C3   C1    =r5;    C2  120    H2     0
	 z_matrix   C4   C3    =r4;    C1  180    C2   180
	 z_matrix   C5   C4    =r5;    C3  180    C1     0
	 z_matrix   C6   C5    =r3;    C4  126    C2     0
	 z_matrix   H6   C6    =r2;    C5  126    C4     0
	 z_matrix   N1   C6    =r3;    C5  108    C4   180
	 z_matrix   C7   Du    =r1;    C2  120    C1   180
	 z_matrix   C8   C7    =r1;    Du   60    C2   180
	 z_matrix   H8   C8    =r2;    C7  120    Du   180
	 z_matrix   C8a  C7    =r1;    C8  120    C2a    0
	 z_matrix   H8a  C8a   =r2;    C7  120    Du   180
	 z_matrix   C9   C7    =r5;    C8  120    H8     0
	 z_matrix   C10  C9    =r4;    C7  180    C8   180
	 z_matrix   C11  C10   =r5;    C9  180    C7     0
	 z_matrix   C12  C11   =r3;    C10 126    C8     0
	 z_matrix   H12  C12   =r2;    C11 126    C10    0
	 z_matrix   N2   C12   =r3;    C11 108    C10  180
   
        r1 = 1.39
	r2 = 0.95
	r3 = 1.36
	r4 = 1.24
	r5 = 1.54
        Du = centre of mass (Dummy atom)
        
Rotations of the rigid body about the crystallographic axes a, b, c: 0, 90, 45
Position of the center of mass translation: 0.2573(4), 0.3962(3), 0
Out of plane rotation (disorder) of the six-membered ring about C1-C3: 34.3(4)

;

# 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        0.051
_pd_proc_ls_prof_wR_factor       0.071
_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     34
_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        4
_pd_proc_2theta_range_max        105
_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     ?

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

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
Zn1 Zn  8 0             0.1463(3)   0.75           1      2.94(26)
C1  C   8 0.2961035     0.4332929   0              1      4.94(26)
C2  C  16 0.2956407     0.3965956  -0.13608        0.5    5.44(26)
H2  H  16 0.3218724     0.396898   -0.2290842      0.5    5.44(26)
C2a C  16 0.2577224     0.4328505   0.13608        0.5    5.44(26)
H2a H  16 0.2580387     0.4579314   0.2290842      0.5    5.44(26)
C3  C   8 0.3391391     0.4744406   0              1      4.94(26)
C4  C   8 0.3737911     0.5075725   0              1      4.94(26)
C5  C   8 0.4168267     0.5487202   0              1      4.94(26)
C6  C  16 0.4391657     0.5700793  -0.1505698      1      4.94(26)
H6  H  16 0.430962      0.5622354  -0.2742133      1      4.94(26)
N1  N  16 0.4753111     0.604639   -0.09305726     1      4.94(26)
C7  C   8 0.2184159     0.3590133   0              1      4.94(26)
C8  C  16 0.2188786     0.3957107   0.13608        0.5    5.44(26)
H8  H  16 0.192647      0.3954083   0.2290842      0.5    5.44(26)
C8a C  16 0.2567969     0.3594558  -0.13608        0.5    5.44(26)
H8a H  16 0.2564807     0.3343749  -0.2290842      0.5    5.44(26)
C9  C   8 0.1753803     0.3178656   0              1      4.94(26)
C10 C   8 0.1407283     0.2847337   0              1      4.94(26)
C11 C   8 0.09769268    0.243586    0              1      4.94(26)
C12 C  16 0.07535363    0.222227    0.1505698      1      4.94(26)
H12 H  16 0.08355739    0.2300709   0.2742133      1      4.94(26)
N2  N  16 0.0392083     0.1876673   0.09305726     1      4.94(26)
