"Hangman" Porphyrins for the Assembly of a Model Heme Water Channel
Chen-Yu Yeh; Christopher J. Chang; Daniel G. Nocera; Journal of the American Chemical Society 123 (2001) 1513–1514; doi:10.1021/ja003245k

data_4115445
_publ_section_title
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 "Hangman" Porphyrins for the Assembly of a Model Heme Water Channel
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1513
_journal_page_last               1514
_journal_paper_doi               10.1021/ja003245k
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C71 H71 Fe N4 O4,H2 O,C5 H12'
_chemical_formula_sum            'C76 H85 Fe N4 O5'
_chemical_formula_weight         1190.33
_chemical_name_common            00240
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.287(1)
_cell_angle_beta                 84.608(1)
_cell_angle_gamma                69.442(1)
_cell_formula_units_Z            2
_cell_length_a                   13.348(1)
_cell_length_b                   15.716(2)
_cell_length_c                   17.509(2)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.269
_cell_measurement_theta_min      4.406
_cell_volume                     3236.3(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SMART Platform CCD, Bruker'
_diffrn_measurement_method       omega-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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23746
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         11321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0545
_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
 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0500*P+(0.0597P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                5904
_reflns_number_total             11321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003245k.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3236.2(4)
_cod_database_code               4115445