Copper(II) and oxovanadium(v) complexes of hexaphyrin(1.0.1.0.0.0).
Sessler, Jonathan L.; Melfi, Patricia J.; Tomat, Elisa; Lynch, Vincent M.; Dalton transactions (Cambridge, England : 2003)  (2007) 629–632; doi:10.1039/b617620h

data_7005197
_publ_section_title
;
 Copper(II) and oxovanadium(v) complexes of hexaphyrin(1.0.1.0.0.0).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              629
_journal_page_last               632
_journal_paper_doi               10.1039/b617620h
_journal_year                    2007
_chemical_formula_sum            'C36 H42 Cl2 Cu2 N6'
_chemical_formula_weight         756.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 128.2031(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6530(3)
_cell_length_b                   18.5580(3)
_cell_length_c                   17.2460(3)
_cell_measurement_temperature    153(2)
_cell_volume                     5697.32(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12599
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.723
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00021(12)
_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   2.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      2.074
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5109
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617620h.txt
_cod_data_source_block           cuisom2
_cod_original_cell_volume        5697.31(15)
_cod_database_code               7005197