Polymeric structure of a coproporphyrin I ruthenium(II) complex: a powder diffraction study
Andreev, Sergey V.; Zverev, Sergey A.; Zamilatskov, Ilya A.; Kurochkina, Nadezhda M.; Ponomarev, Gelii V.; Fitch, Andrew N.; Chernyshev, Vladimir V.; Acta Crystallographica Section C 73 (2017) 47–51; doi:10.1107/S2053229616019422

data_2020698
_publ_section_title
;
 Polymeric structure of a coproporphyrin I ruthenium(II) complex: a powder
 diffraction study
;
_journal_coeditor_code           FA3396
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              47
_journal_page_last               51
_journal_paper_doi               10.1107/S2053229616019422
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ru (C44 H52 N4 O8) (C O)]'
_chemical_formula_moiety         'C45 H52 N4 O9 Ru'
_chemical_formula_sum            'C45 H52 N4 O9 Ru'
_chemical_formula_weight         893.98
_chemical_name_systematic
<i>catena</i>-Poly[[carbonylruthenium(II)]-\m-2,7,12,17-tetrakis[2-(ethoxycarbonyl)ethyl]-3,8,13,18-tetramethylporphyrinato-\k^5^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''':<i>O</i>]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'SHELXL-97, MRIA'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.719(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.3876(19)
_cell_length_b                   9.6153(8)
_cell_length_c                   29.5299(16)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      10.00
_cell_measurement_theta_min      0.77
_cell_volume                     8476.3(13)
_computing_cell_refinement
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992)
;
_computing_structure_solution
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992) and
<i>FOX</i> (Favre-Nicolin & Cern\'y, 2004)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer ID22'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.399927(2)
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3728
_pd_block_diffractogram_id       CPI-Ru_pattern
_pd_char_colour                  colorless
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
ID31 beam line, ESRF, Grenoble, France
;
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        20.000
_pd_meas_2theta_range_min        1.000
_pd_meas_number_of_points        9501
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             295(2)
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        20.000
_pd_proc_2theta_range_min        1.000
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
split-type pseudo-Voigt
;
_pd_proc_ls_prof_R_factor        0.0312
_pd_proc_ls_prof_wR_expected     0.0130
_pd_proc_ls_prof_wR_factor       0.0402
_pd_proc_wavelength              0.399927(2)
_pd_spec_mounting
;
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              1.0
_pd_spec_size_thick              1.0
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.0929
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    21
_refine_ls_number_parameters     247
_refine_ls_number_restraints     193
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fa3396sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020698.cif.'
_cod_original_cell_volume        8476.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020698
_cod_database_fobs_code          2020698