Self-assembly patterns of porphyrins in crystals. Structures of hydrogen-bonding and coordination polymers of manganese tetra(carboxyphenyl)porphyrin
Shmilovits, Michaela; Vinodu, Mikki; Goldberg, Israel; New Journal of Chemistry 28 (2004) 223–; doi:10.1039/b312183f

data_7050226
_publ_section_title
;
 Self-assembly patterns of porphyrins in crystals. Structures of
 hydrogen-bonding and coordination polymers of manganese
 tetra(carboxyphenyl)porphyrin
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              223
_journal_paper_doi               10.1039/b312183f
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety
'(C48 H27 N4 O8 Mn), 2(H2 O), (C2 H6 S O), (C6 H5 N O2)'
_chemical_formula_sum            'C56 H42 Mn N5 O13 S'
_chemical_formula_weight         1079.95
_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
_cell_angle_alpha                89.8590(15)
_cell_angle_beta                 89.5970(17)
_cell_angle_gamma                83.1110(17)
_cell_formula_units_Z            4
_cell_length_a                   12.9340(4)
_cell_length_b                   16.7600(5)
_cell_length_c                   24.6090(9)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.88
_cell_volume                     5295.9(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega 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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         18427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                9243
_reflns_number_total             18427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312183f.txt
_cod_data_source_block           Compound_1
_cod_database_code               7050226