Di-μ-azido-bis(μ-1,4,7,10,13,16-hexaoxacyclooctadecane)bis(5,10,15,20-tetraphenylporphyrinato)dicadmiumdisodium
Toumi, Hamza; Amiri, Nesrine; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 68 (2012) m1557–m1558; doi:10.1107/S1600536812048052

data_2236977
_publ_section_title
;
 Di-\m-azido-bis(\m-1,4,7,10,13,16-hexaoxacyclooctadecane)bis(5,10,15,20-tetraphenylporphyrinato)dicadmiumdisodium
;
_journal_coeditor_code           NG5303
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1557
_journal_page_last               m1558
_journal_paper_doi               10.1107/S1600536812048052
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 Na2 (N3)2 (C44 H28 N4)2 (C12 H24 O6)2]'
_chemical_formula_moiety         'C112 H104 Cd2 N14 Na2 O12'
_chemical_formula_sum            'C112 H104 Cd2 N14 Na2 O12'
_chemical_formula_weight         2108.90
_chemical_name_common
;
Di-\m-azido-bis(\m-1,4,7,10,13,16-hexaoxacyclooctadecane)bis(5,10,15,20-
tetraphenylporphyrinato)dicadmiumdisodium
;
_chemical_name_systematic
;
[(5,10,15,20-Retraphenylporphyrinato)cadmium]-\m-azido-sodium-bis(\m-
1,4,7,10,13,16-hexaoxacyclooctadecane)-sodium-\m-azido-[(5,10,15,20-
tetraphenylporphyrinato)cadmium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.683(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4175(3)
_cell_length_b                   19.5363(4)
_cell_length_c                   22.6086(6)
_cell_measurement_reflns_used    23347
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      3.04
_cell_volume                     4919.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Sapphire1)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44385
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.8698
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2176.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                9493
_reflns_number_total             12338
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5303.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236977
_cod_database_fobs_code          2236977