Synthesis and X-ray Crystal Structure of a P-Confused Carbaporphyrinoid
Duan, Zheng; Clochard, Magali; Donnadieu, Bruno; Mathey, François; Tham, Fook S.; Organometallics 26 (2007) 3617–; doi:10.1021/om700344q

data_4083624
_publ_section_title
;
 Synthesis and X-ray Crystal Structure of a P-Confused Carbaporphyrinoid
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3617
_journal_paper_doi               10.1021/om700344q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C49 H42 N3 P S'
_chemical_formula_sum            'C49 H42 N3 P S'
_chemical_formula_weight         735.89
_chemical_name_common            FM06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.405(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.516(2)
_cell_length_b                   27.166(4)
_cell_length_c                   10.0497(13)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      17.12
_cell_measurement_theta_min      2.80
_cell_volume                     3870.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker platform with SMART-6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'double diamond with mirrors'
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            63219
_diffrn_reflns_theta_full        17.20
_diffrn_reflns_theta_max         17.20
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0313P)^2^+3.1740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5260
_reflns_number_total             6769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700344q-file004.cif
_cod_data_source_block           fm06_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4083624