Structure and Conformation of Photosynthetic Pigments and Related Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived from Chlorophyll <i>a</i>
Senge, Mathias O.; Smith, Kevin M.; Acta Crystallographica Section C 53 (1997) 1314–1318; doi:10.1107/S0108270197003648

data_2006503
_publ_section_title
;
 Structure and Conformation of Photosynthetic Pigments and Related
 Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived
 from Chlorophyll <i>a</i>
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1318
_journal_paper_doi               10.1107/S0108270197003648
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C33 H40 N4'
_chemical_formula_moiety         'C33 H40 N4'
_chemical_formula_structural     'C33 H40 N4'
_chemical_formula_sum            'C33 H40 N4'
_chemical_formula_weight         492.69
_chemical_name_common            'compound (1)'
_chemical_name_systematic
;
 13^1^-Deoxo-17-depropionic acid-17-propionyl-phytochlorin
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.875(3)
_cell_length_b                   24.756(10)
_cell_length_c                   14.582(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2755.2(19)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction
'XDISK (Siemens, 1989), SHELXTL-Plus (Sheldrick, 1994)'
_computing_molecular_graphics    'XP (Siemens, 1994), SHELXTL-Plus'
_computing_publication_material  'XCIF, SHELXTL-Plus'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device       'Siemens R3m/V'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6946
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   '\DF (XABS; Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_obs          .0576
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.8366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         .1257
_reflns_number_observed          4933
_reflns_number_total             6474
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1193.cif
_cod_data_source_block           1
_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 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (65 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 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006503