30-Dechloro-30-methoxy-25-<i>O</i>-methyl-<i>N</i>-methylnaphthomycin A
Cellai, Luciano; Cerrini, Silvio; Lamba, Doriano; Burla, Maria Cristina; Brufani, Mario; Fedeli, Walter; Keller-Schierlein, Walter; Acta Crystallographica Section C 50 (1994) 2060–2064; doi:10.1107/S0108270194008140

data_2010327
_publ_section_title
;
 30-Dechloro-30-methoxy-25-<i>O</i>-methyl-<i>N</i>-methylnaphthomycin
 A
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2060
_journal_page_last               2064
_journal_paper_doi               10.1107/S0108270194008140
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     ' C43 H53 N O10 , C H3 O H , H2 O '
_chemical_formula_moiety         ' C43 H53 N O10 , C H3 O H , H2 O '
_chemical_formula_sum            'C44 H59 N O12'
_chemical_formula_weight         793.95
_chemical_name_systematic
;
 30-dechloro-30-methoxy-25-O-methyl-N-methylnaphthomycin A
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.925(3)
_cell_length_b                   14.160(4)
_cell_length_c                   23.970(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     4386.9(19)
_computing_cell_refinement       'Siemens R3m/V software'
_computing_data_collection       'Siemens R3m/V software'
_computing_data_reduction        'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL PLUS  (Sheldrick, 1990)'
_computing_publication_material
'PARST (Nardelli, 1983) and PARSTCIF (Nardelli, 1993)'
_computing_structure_refinement  'SHELXTL-PLUS  (Sheldrick, 1990)'
_computing_structure_solution    'SIR92 (Burla et al. 1992)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_method       'Profile integration \w-scan mode'
_diffrn_radiation_monochromator  'Equatorial mounted graphite crystal'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        'approx. 5'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.5
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_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.33
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_refine_ls_hydrogen_treatment
'H atoms treated using a  riding model with fixed, isotropic U's'
_refine_ls_matrix_type           Full-matrix
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_refine_ls_shift/esd_mean        0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00006F^2^]'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0828
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_cod_data_source_file            na1096.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00006F^2^]'
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^(F) +
0.00006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4387(2)
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_original_formula_sum        ' C44 H59 N O12  '
_cod_database_code               2010327