3^1^,3^2^-Didehydrorhodochlorin-15-acetic Acid Trimethyl Ester
Pajunen, A.; Stapelbroek-Möllmann, M. E.; Hynninen, P. H.; Acta Crystallographica Section C 52 (1996) 743–746; doi:10.1107/S0108270195012169

data_2004619
_publ_section_title
;
 3^1^,3^2^-Didehydrorhodochlorin-15-acetic Acid Trimethyl Ester
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              743
_journal_page_last               746
_journal_paper_doi               10.1107/S0108270195012169
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C37 H42 N4 O6'
_chemical_formula_sum            'C37 H42 N4 O6'
_chemical_formula_weight         638.75
_chemical_name_common
;
  3^1^,3^2^-didehydrorhodochlorin-15-acetic acid trimethylester
;
_chemical_name_systematic
;
 (2S,3S)-8-ethenyl-13-ethyl-2,3-dihydro-18-(methoxycarbonyl)-20-
 (methoxycarbonylmethyl)-3,7,12,17-tetramethylporphyrin-2-
 propionic acid methyl ester
;
_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-93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4890(10)
_cell_length_b                   27.829(6)
_cell_length_c                   8.257(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1682.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
;
TEXAN PROCESS (Molecular Structure Corporation, 1993b)
;
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       2\q/\w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3560
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      1.24(3)
_exptl_crystal_density_method    'flotation in KI solution'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details
;
  assigned to agree with the known chirality at C17
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_obs          0.0819
_refine_ls_shift/esd_max         -0.842
_refine_ls_shift/esd_mean        0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2474
_refine_ls_wR_factor_obs         0.1906
_reflns_number_observed          2006
_reflns_number_total             3560
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1072.cif
_cod_data_source_block           chlo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(Fo^2^)+(0.1232P)^2^] 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^)+(0.1232P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004619