Structure and Conformation of Photosynthetic Pigments and Related Compounds. XI. 5,10,15,20-Tetrabutylbacteriochlorin
Senge, Mathias O.; Runge, Steffen; Acta Crystallographica Section C 54 (1998) 1917–1919; doi:10.1107/S0108270198008749

data_2007956
_publ_section_title
;
 Structure and Conformation of Photosynthetic Pigments and Related
 Compounds. XI. 5,10,15,20-Tetrabutylbacteriochlorin
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1917
_journal_page_last               1919
_journal_paper_doi               10.1107/S0108270198008749
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C36 H50 N4'
_chemical_formula_sum            'C36 H50 N4'
_chemical_formula_weight         538.80
_chemical_melting_point          486.5(15)
_chemical_name_systematic
;
 5,10,15,20-Tetrabutylbacteriochlorin
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.72(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.137(5)
_cell_length_b                   9.405(5)
_cell_length_c                   12.416(8)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      22
_cell_volume                     1523.5(14)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction        'XDISK in SHELXTL-Plus (Siemens, 1994)'
_computing_molecular_graphics    'XP in SHELXTL-Plus'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      126(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4896
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   XABS2
_exptl_absorpt_process_details   '(Parkin et al., 1995)'
_exptl_crystal_colour            'intense metallic green'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.056
_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^)+(0.0564P)^2^+0.4758P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                3065
_reflns_number_total             4443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1301.cif
_cod_data_source_block           ms412a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '485-488' was changed to '486.5(15)'
- the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '485-488' was changed to '486.5(15)'
- the average value was taken and precision was
estimated.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007956
_cod_database_fobs_code          2007956