Assembly of a rhomboidally distorted (4,4)-net based polymeric sheet structure bearing copper(ii) 5,10,15,20-tetra(4-pyridyl)porphyrin
Seidel, Rüdiger W.; Oppel, Iris M.; CrystEngComm 12 (2010) 1051–; doi:10.1039/b920109b

data_7212129
_publ_section_title
;
 Assembly of a rhomboidally distorted (4,4)-net based polymeric sheet
 structure bearing copper(ii) 5,10,15,20-tetra(4-pyridyl)porphyrin
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1051
_journal_paper_doi               10.1039/b920109b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C60 H28 Cu3 F24 N8 O8, 6 H2O'
_chemical_formula_sum            'C60 H40 Cu3 F24 N8 O14'
_chemical_formula_weight         1743.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 105.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.8333(6)
_cell_length_b                   25.7253(6)
_cell_length_c                   6.42264(16)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      65.3999
_cell_measurement_theta_min      3.4368
_cell_volume                     3628.37(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'Diamond 3.2c (Brandenburg, 2009)'
_computing_publication_material  'enCIFer 1.3 (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur^TM^2, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10029
_diffrn_reflns_theta_full        65.55
_diffrn_reflns_theta_max         65.55
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2259
_reflns_number_total             3155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920109b.txt
_cod_data_source_block           rs580cu
_cod_original_cell_volume        3628.38(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7212129