Porphodimethene‒porphyrinogen relationship: the generation of unprecedented forms of porphyrinogen†
Bonomo, Lucia; Solari, Euro; Scopelliti, Rosario; Floriani, Carlo; Latronico, Mario; Chemical Communications  (1999) 2227–; doi:10.1039/a906817a

data_7110702
_publ_section_title
;
 Porphodimethene--porphyrinogen relationship: the generation of
 unprecedented forms of porphyrinogen&#x2020;
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2227
_journal_paper_doi               10.1039/a906817a
_journal_year                    1999
_chemical_formula_moiety         'C46 H73 Li4 N5 O6'
_chemical_formula_sum            'C46 H73 Li4 N5 O6'
_chemical_formula_weight         819.85
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.755(2)
_cell_length_b                   20.644(4)
_cell_length_c                   19.117(4)
_cell_measurement_reflns_used    '118 spots from the first image'
_cell_measurement_temperature    143(2)
_cell_volume                     4619.9(15)
_computing_cell_refinement       'marresearch, marHKL 1.9.1'
_computing_data_collection       'marresearch, mar345 1.2.11'
_computing_data_reduction        'marresearch, marHKL'
_computing_molecular_graphics    'Bruker, SHELXTL 5.1'
_computing_publication_material  'Bruker, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device_type  'mar345 IPDS'
_diffrn_measurement_method       'phi scan'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24492
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.046(4)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                4735
_reflns_number_total             7078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906817asup1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4619.9(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110702