Micacocidin A
Nakai, Hiroshi; Kobayashi, Shinobu; Ozaki, Mamoru; Hayase, Yoshio; Takeda, Reiji; Acta Crystallographica Section C 55 (1999) 54–56; doi:10.1107/S0108270198010920

data_2008097
_publ_section_title
;
 Micacocidin A
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               56
_journal_paper_doi               10.1107/S0108270198010920
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Zn(C27 H37 N3 O4 S3 )]'
_chemical_formula_sum            'C27 H37 N3 O4 S3 Zn'
_chemical_formula_weight         629.17
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                115.26(4)
_cell_angle_beta                 93.17(4)
_cell_angle_gamma                86.49(3)
_cell_formula_units_Z            2
_cell_length_a                   12.146(3)
_cell_length_b                   12.682(6)
_cell_length_c                   10.842(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      20.2
_cell_volume                     1506.7(15)
_computing_cell_refinement
;
 MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1991)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1992)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement
;
TEXSAN
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1990) and DIRDIF92 (Beurskens et al, 1992)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.127
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11132
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        1.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             660.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details ' Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     683
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00164|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                3266
_reflns_number_total             11132
_reflns_threshold_expression     'I > 2\s (I)'
_cod_data_source_file            oa1049.cif
_cod_data_source_block           oa1049
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1506.0(10)
_cod_original_sg_symbol_H-M      'P 1        '
_cod_original_formula_sum        'C27 H37 N3 O4 S3 Zn '
_cod_database_code               2008097