A new crystal form of methyl bacteriopheophorbide <i>a</i>
Barkigia, K.M.; Gottfried, D.S.; Acta Crystallographica Section C 50 (1994) 2069–2072; doi:10.1107/S0108270194004786

data_2010285
_publ_section_title
;
 A new crystal form of methyl bacteriopheophorbide <i>a</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2069
_journal_page_last               2072
_journal_paper_doi               10.1107/S0108270194004786
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C36 H40 N4 O6'
_chemical_formula_sum            'C36 H40 N4 O6'
_chemical_formula_weight         624.74
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                84.87(4)
_cell_angle_beta                 89.04(6)
_cell_angle_gamma                69.85(4)
_cell_formula_units_Z            1
_cell_length_a                   7.170(4)
_cell_length_b                   8.057(2)
_cell_length_c                   14.953(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      21
_cell_measurement_theta_min      9
_cell_volume                     807.6(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3451
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'blackish green'
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    'All H-atomparameters included but not refined'
_refine_ls_number_parameters     412
_refine_ls_number_reflns         2998
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         '< 0.01'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.05F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.092
_reflns_number_observed          2998
_reflns_number_total             3451
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            ha1097.cif
_cod_data_source_block           ha1097_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
(0.05F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.05F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        807.5(12)
_cod_database_code               2010285