Submolecular partitioning of morphine hydrate based on its experimental charge density at 25K
Scheins, Stephan; Messerschmidt, Marc; Luger, Peter; Acta Crystallographica Section B 61 (2005) 443–448; doi:10.1107/S010876810501637X

data_2100203
_publ_contact_author
;
    Prof. Dr. Peter Luger
     Institut f\"ur Chemie
     Kristallographie
     Freie Universit\"at Berlin
     Takustr. 6
     14195 Berlin
     Germany
;
_publ_section_title
;
 Submolecular partitioning of morphine hydrate based on its
 experimental charge density at 25K
;
_journal_coeditor_code           LC5024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              443
_journal_page_last               448
_journal_paper_doi               10.1107/S010876810501637X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C17 H19 N O3,  H2 O'
_chemical_formula_sum            'C17 H21 N O4'
_chemical_formula_weight         303.35
_chemical_name_common            'morphine hydrate'
_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'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.431(6)
_cell_length_b                   13.769(9)
_cell_length_c                   14.944(13)
_cell_measurement_temperature    25
_cell_volume                     1529(2)
_computing_cell_refinement       'SAINT (Bruker, 1997-2001)'
_computing_data_collection       'SMART (Bruker, 1997-2001)'
_computing_data_reduction        'SAINT (Bruker, 1997-2001)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device
;
Bruker SMART Apex CCD Detector
on Huber four circle diffractometer
;
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoKa
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_full        45.29
_diffrn_reflns_theta_max         54.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3178
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
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_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8069
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_reflns_threshold_expression     'I >3 \s(I)'
_cod_data_source_file            lc5024.cif
_cod_data_source_block           MORPH
_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 
;
_cod_database_code               2100203