Synthesis, characterization and cation-induced dimerization of new aza-crown ether-appended metalloporphyrins.
Mikhalitsyna, Elena A.; Tyurin, Vladimir S.; Zamylatskov, Ilia A.; Khrustalev, Victor N.; Beletskaya, Irina P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7624–7636; doi:10.1039/c2dt30123g

data_7019261
_publ_section_title
;
 Synthesis, characterization and cation-induced dimerization of new
 aza-crown ether-appended metalloporphyrins.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7624
_journal_page_last               7636
_journal_paper_doi               10.1039/c2dt30123g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C52 H67 Cu N5 O4, 0.75(C H Cl3)'
_chemical_formula_sum            'C52.75 H67.75 Cl2.25 Cu N5 O4'
_chemical_formula_weight         979.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-03-11 # Formatted by publCIF
;
_cell_angle_alpha                100.068(3)
_cell_angle_beta                 91.765(3)
_cell_angle_gamma                115.554(3)
_cell_formula_units_Z            2
_cell_length_a                   12.769(2)
_cell_length_b                   13.437(3)
_cell_length_c                   17.341(3)
_cell_measurement_reflns_used    3021
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.26
_cell_volume                     2624.0(9)
_computing_cell_refinement       'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red-green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1037
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0851
_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^)+(0.08P)^2^+8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                5257
_reflns_number_total             9114
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt30123g.txt
_cod_data_source_block           CuP,3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7019261