# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AF330
_database_code_depnum_ccdc_archive 'CCDC 1538851'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

#=============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_symmetry_Int_Tables_number      65
_space_group_name_Hall           '-C 2 2'
_chemical_formula_sum            'Co2 N8 C96 O27.1 Al4 H66.2'
_chemical_formula_weight         1991.18
_exptl_crystal_colour            red




_cell_length_a                   6.61358(13)
_cell_length_b                   31.881(2)
_cell_length_c                   16.8079(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3543.9(3)



_cell_formula_units_Z            1
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder



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

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

#  EXPERIMENTAL DATA

_diffrn_source                   'X-ray sealed tube'
_diffrn_radiation_type           'CuKa1 radiation'

_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_measurement_device_type  Unknown


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

#_pd_meas_number_of_points         6023
_pd_meas_2theta_range_min        3.000
_pd_meas_2theta_range_max        90.00
_pd_meas_2theta_range_inc        0.0144479


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


#  REFINEMENT DATA


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


# The next three items are given as text.

_pd_proc_ls_profile_function     
'modified Thompson-Cox-Hastings pseudo-Voigt + Stephens_orthorhombic model'
_pd_proc_ls_background_function  'Chebychev polynomial'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.013
_pd_proc_ls_prof_wR_factor       0.018

#  Items related to LS refinement

_refine_ls_R_I_factor            0.005
_refine_ls_goodness_of_fit_all   2.40
_refine_ls_number_reflns         487
_refine_ls_number_structural_parameters 8
_refine_ls_number_profile_parameters 30


# 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        4.000
_pd_proc_2theta_range_max        70.000
_pd_proc_2theta_range_inc        0.0144
_diffrn_radiation_wavelength     1.5406

_computing_structure_solution    TOPAS
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

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



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
Co1 Co 2 0 0.5 0.5 1 0.62(19)
N2 N 4 0 0.4383 0.5 1 0.62(19)
C3 C 8 0 0.4125 0.4357 1 0.62(19)
C4 C 8 0 0.4256 0.3561 1 0.62(19)
C5 C 8 0 0.4661 0.333 1 0.62(19)
N6 N 4 0 0.5 0.3821 1 0.62(19)
C7 C 8 0 0.4794 0.251 1 0.62(19)
C8 C 8 0 0.3922 0.2941 1 0.62(19)
C9 C 16 -0.1697 0.3773 0.2638 1 0.62(19)
C10 C 16 -0.1717 0.3477 0.2049 1 0.62(19)
C11 C 8 0 0.3328 0.1745 1 0.62(19)
C12 C 8 0 0.3009 0.1093 1 0.62(19)
O13 O 16 0.16748 0.28929 0.08295 1 0.62(19)
Al1 Al 4 0.25 0.25 0 1 0.62(19)
O15 O 4 0.5 0.2776 0 1 0.62(19)
C16 C 8 0 0.3703 0.4604 1 0.62(19)
H71 H 8 0 0.462 0.2064 1 0.62(19)
H101 H 16 -0.2885 0.3378 0.1859 1 4
H91 H 16 -0.2877 0.3868 0.2837 1 4
H161 H 8 0 0.3464 0.4272 1 4
H151 H 4 0.5 0.3072 0 1 4
Ow1 O 2 0.5 0.5 0.5 0.74(2) 3
Ow2 O 8 0.5 0.5465(11) 0.631(3) 0.443(16) 3
Ow3 O 8 0.396(8) 0.5392(13) 0.5 0.26(2) 3

_chemical_name_systematic        Co-Al-PMOF
