Bis[(<i>R</i>)-1-phenylethyl isocyanido](5,10,15,20-tetrakis{2,6-bis[(<i>S</i>)-2,2-dimethyl-1,3-dioxolan-4-ylmethyloxy]phenyl}porphyrin)ruthenium(II) at 110K
Galardon, Erwan; Lukas, Michael; Le Maux, Paul; Toupet, Loïc; Roisnel, Thierry; Simonneaux, Gerard; Acta Crystallographica Section C 56 (2000) 955–956; doi:10.1107/S0108270100007952

data_2011222
_publ_section_title
;Bis[(<i>R</i>)-1-phenylethyl
 isocyanido](5,10,15,20-tetrakis{2,6-bis[(<i>S</i>)-2,2-dimethyl-1,3-dioxolan-4-ylmethyloxy]phenyl}porphyrin)ruthenium(II)
 at 110K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              955
_journal_page_last               956
_journal_paper_doi               10.1107/S0108270100007952
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru (C9 H9 N)2 (C92 H108 N4 O24)]'
_chemical_formula_sum            'C110 H126 N6 O24 Ru'
_chemical_formula_weight         2017.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5023(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.5099(2)
_cell_length_b                   15.0831(2)
_cell_length_c                   18.5766(2)
_cell_measurement_reflns_used    157703
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.0
_cell_volume                     5186.14(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.11
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'Area-detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0353
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82451
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    .227
_exptl_absorpt_correction_T_max  .932
_exptl_absorpt_correction_T_min  .895
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965; Alcock, 1970)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .25
_refine_diff_density_max         .783
_refine_diff_density_min         -.779
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '-0.039(12); 11880 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         24735
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+1.5527P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                22116
_reflns_number_total             24735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1094.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011222