Pressure-induced formation of a solvate of paracetamol
Fabbiani, Francesca P. A.; Allan, David R.; Dawson, Alice; David, William I. F.; McGregor, Pamela A.; Oswald, Iain D. H.; Parsons, Simon; Pulham, Colin R.; Chemical Communications (Cambridge, United Kingdom)  (2003) 3004–3005; doi:10.1039/b310394c

data_7113592
_publ_section_title
;
 Pressure-induced formation of a solvate of paracetamol
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3004
_journal_page_last               3005
_journal_paper_doi               10.1039/b310394c
_journal_year                    2003
_chemical_formula_moiety         ' C9 H13 N1 O3 '
_chemical_formula_sum            'C9 H13 N O3'
_chemical_formula_weight         183.21
_chemical_name_common            'paracetamol monomethanolate'
_chemical_name_systematic        'paracetamol monomethanolate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 115.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.630(2)
_cell_length_b                   17.209(3)
_cell_length_c                   7.3710(11)
_cell_measurement_reflns_used    285
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      4
_cell_volume                     873.4(4)
_computing_cell_refinement
;
SAINT (Siemens ,1995)
;
_computing_data_collection
;
SMART (Siemens, 1993)
;
_computing_data_reduction
;
SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution    DASH
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.339
_diffrn_measured_fraction_theta_max 0.244
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            801
_diffrn_reflns_theta_full        15.632
_diffrn_reflns_theta_max         20.843
_diffrn_reflns_theta_min         3.283
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            ' block '
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       ' colourless '
_exptl_crystal_F_000             392.000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9312
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         172
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.1347
_refine_ls_shift/su_max          0.000032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
A~i~ are:
9.45 10.7 2.51
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2161
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2161
_reflns_limit_h_max              1
_reflns_limit_h_min              -4
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                118
_reflns_number_total             223
_reflns_threshold_expression     I>2.00u(I)
_cod_duplicate_entry             7103910
_cod_data_source_file            b310394c.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C9 H13 N1 O3 '
_cod_database_code               7113592