A Convergent Synthetic Approach Using Sterically Demanding Aryldipyrrylmethanes for Tuning the Pocket Sizes of Cofacial Bisporphyrins
Christopher J. Chang; Yongqi Deng; Shie-Ming Peng; Gene-Hsiang Lee; Chen-Yu Yeh; Daniel G. Nocera; Inorganic Chemistry 41 (2002) 3008–3016; doi:10.1021/ic025507k

data_4318050
_publ_section_title
;
 A Convergent Synthetic Approach Using Sterically Demanding
 Aryldipyrrylmethanes for Tuning the Pocket Sizes of Cofacial
 Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3008
_journal_page_last               3016
_journal_paper_doi               10.1021/ic025507k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C99 H102 Cl14 Mn2 N8 O5'
_chemical_formula_weight         2090.07
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5891(3)
_cell_length_b                   15.0741(2)
_cell_length_c                   33.2019(6)
_cell_measurement_temperature    293(2)
_cell_volume                     9798.5(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38526
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.2752
_exptl_absorpt_correction_T_min  0.2252
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             4320
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00000(13)
_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_all   1.101
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         13991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_obs          0.0812
_refine_ls_shift/esd_max         -1.048
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+47.3090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2286
_refine_ls_wR_factor_obs         0.2045
_reflns_number_observed          11417
_reflns_number_total             14012
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025507k_3.cif
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+47.3090P] 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^)+(0.0897P)^2^+47.3090P] 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               4318050