Meso-porphyrinylphosphine oxides: mono- and bidentate ligands for supramolecular chemistry and the crystal structures of monomeric {[10,20-diphenylporphyrinatonickel(II)-5,15-diyl]-bis-[P(O)Ph(2)] and polymeric self-coordinated {[10,20-diphenylporphyrinatozinc(II)-5,15-diyl]-bis-[P(O)Ph(2)]}.
Atefi, Farzad; McMurtrie, John C.; Turner, Peter; Duriska, Martin; Arnold, Dennis P.; Inorganic chemistry 45 (2006) 6479–6489; doi:10.1021/ic060372u

data_4350294
_publ_section_title
;
 Meso-porphyrinylphosphine oxides: mono- and bidentate ligands for
 supramolecular chemistry and the crystal structures of monomeric
 {[10,20-diphenylporphyrinatonickel(II)-5,15-diyl]-bis-[P(O)Ph(2)] and
 polymeric self-coordinated
 {[10,20-diphenylporphyrinatozinc(II)-5,15-diyl]-bis-[P(O)Ph(2)]}.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6479
_journal_page_last               6489
_journal_paper_doi               10.1021/ic060372u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
;
C56 H38 N4 Ni O2 P2, 1(H2 O)
;
_chemical_formula_sum            'C56 H40 N4 Ni O3 P2'
_chemical_formula_weight         937.57
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 123.651(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2401(7)
_cell_length_b                   18.7057(7)
_cell_length_c                   16.0264(6)
_cell_measurement_reflns_used    8806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.64
_cell_volume                     5050.9(3)
_computing_cell_refinement       'SAINT (Bruker-Nonius,2003)'
_computing_data_collection       'APEX (Bruker-Nonius,2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker-Nonius 2003)'
_computing_molecular_graphics
;
  xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
  ORTEPII  (Johnson,C.K., 1976). 
  WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                3410
_reflns_number_total             6262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060372usi20060606_104801.cif
_cod_data_source_block           jcm05pt3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4350294