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_7209045
_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_sum            'C130.5 H154.25 Cl5.02 Co N8 O11.25'
_chemical_formula_weight         2251.88
_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                   37.365(4)
_cell_length_b                   37.365(4)
_cell_length_c                   37.365(4)
_cell_measurement_reflns_used    54797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      1.3
_cell_volume                     52167(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            5324
_diffrn_reflns_theta_full        21.27
_diffrn_reflns_theta_max         21.27
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             14348
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.647
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.684
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.004
_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          0.3742
_refine_ls_wR_factor_ref         0.3949
_reflns_number_gt                4044
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26463c.txt
_cod_data_source_block           PNC[cCl0.67-Co3+-vCl0.68]
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_cell_volume        52166(10)
_cod_original_sg_symbol_H-M      Pn-3n
_cod_original_formula_sum        'C130.50 H154.25 Cl3.75 Cl1.27 Co N8 O11.25'
_cod_database_code               7209045