High-pressure polymorphism in salicylamide
Johnstone, Russell D. L.; Lennie, Alistair R.; Parker, Stewart F.; Parsons, Simon; Pidcock, Elna; Richardson, Patricia R.; Warren, John E.; Wood, Peter A.; CrystEngComm 12 (2010) 1065–; doi:10.1039/b921288d

data_7212170
_publ_section_title
;
 High-pressure polymorphism in salicylamide
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1065
_journal_paper_doi               10.1039/b921288d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C7 H7 N1 O2'
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_chemical_name_common            Salicylamide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.266(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7925(11)
_cell_length_b                   4.9356(5)
_cell_length_c                   20.415(5)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1288.0(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 (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         300000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.493
_diffrn_measured_fraction_theta_max 0.417
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           ' synchrotron '
_diffrn_radiation_wavelength     0.47540
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4875
_diffrn_reflns_reduction_process
;
Merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
;
_diffrn_reflns_theta_full        15.269
_diffrn_reflns_theta_max         19.830
_diffrn_reflns_theta_min         2.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_recrystallization_method 'From MeOH/EtOH'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         812
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000178
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.43P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1282
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1282
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                520
_reflns_number_total             814
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1055
_oxford_refine_ls_scale          5.6(3)
_oxford_reflns_number_all        812
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'sala01 in I2/a'
_cod_data_source_file            b921288d.txt
_cod_data_source_block           0_3GPa_I.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'I 1 2/a 1 '
_cod_original_formula_sum        'C7 H7 N1 O2'
_cod_database_code               7212170