Solution and Solid State Structure of a Canted, Side-to-Face, Bis(porphyrin) Adduct
Enzo Alessio; Silvano Geremia; Stefano Mestroni; Elisabetta Iengo; Ivana Srnova; Miroslav Slouf; Inorganic Chemistry 38 (1999) 869–875; doi:10.1021/ic980816p

data_4321809
_publ_section_title
;
 Solution and Solid State Structure of a Canted, Side-to-Face,
 Bis(porphyrin) Adduct
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              869
_journal_page_last               875
_journal_paper_doi               10.1021/ic980816p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C88.66 H57.66 Cl1.98 N9 O Ru'
_chemical_formula_weight         1436.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 95.93
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2680(10)
_cell_length_b                   29.4720(10)
_cell_length_c                   18.7650(10)
_cell_measurement_reflns_used    'all - Denzo'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_volume                     7298.5(7)
_computing_cell_refinement       Scalepack
_computing_data_collection       MAR345
_computing_data_reduction        DENZO
_computing_molecular_graphics    PLATON
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997), PLATON'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'image plate mar345'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'silicone 110'
_diffrn_radiation_source         wiggler
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10811
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        'no standards'
_diffrn_standards_interval_count 'no standards'
_diffrn_standards_interval_time  'no standards'
_diffrn_standards_number         'no standards'
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  'not done'
_exptl_absorpt_correction_T_min  'not done'
_exptl_absorpt_correction_type   'not done'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             2953
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       0.00117(18)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.373
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                9057
_reflns_number_total             10811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980816p.cif
_cod_data_source_block           c:\windows\desktop\porph\work\porph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321809