In-situ coordination chemistry within cobalt-containing phthalocyanine nanoporous crystals
Bezzu, C. Grazia; Kariuki, Benson M.; Helliwell, Madeleine; Tuna, Floriana; Warren, John E.; Allan, David R.; McKeown, Neil B.; CrystEngComm 15 (2013) 1545–; doi:10.1039/c2ce26463c

data_7209049
_publ_section_title
;
 In-situ coordination chemistry within cobalt-containing phthalocyanine
 nanoporous crystals
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1545
_journal_paper_doi               10.1039/c2ce26463c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C152.50 H176.50 Co N11.50 O8.50'
_chemical_formula_sum            'C152.5 H176.5 Co N11.5 O8.5'
_chemical_formula_weight         2365.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   37.3922(2)
_cell_length_b                   37.3922(2)
_cell_length_c                   37.3922(2)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      0.75
_cell_volume                     52280.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Diamond, I19'
_diffrn_measurement_method       'Rigaku Saturn 724 CCD detector'
_diffrn_radiation_monochromator  'Double-crystal with Si 111'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            204441
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             15204
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0081(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     1064
_refine_ls_restrained_S_all      2.088
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1508
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4504
_refine_ls_wR_factor_ref         0.4565
_reflns_number_gt                8109
_reflns_number_total             8991
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26463c.txt
_cod_data_source_block           10colu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum        'C152.50 H176.50 Co N11.50 O8.50'
_cod_database_code               7209049