Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>- and <i>meta</i>-Substituted Phenylpiperazines
Verdonk, M. L.; Voogd, J. W.; Kanters, J. A.; Kroon, J.; den Besten, R.; Brandsma, L.; Leysen, D.; Kelder, J.; Acta Crystallographica Section B 53 (1997) 976–983; doi:10.1107/S0108768197009142

data_2101941
_publ_section_title
;
 Structure and Serotonin 5-HT~2C~ Receptor Activity of <i>ortho</i>-
 and <i>meta</i>-Substituted Phenylpiperazines
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              976
_journal_page_last               983
_journal_paper_doi               10.1107/S0108768197009142
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C12 H16 F3 N2 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C16 H19 F3 N2 O4'
_chemical_formula_weight         360.34
_chemical_name_systematic
;
1-[(3-trifluoromethyl)phenyl-4-methylpiperazine maleate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.028(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.910(2)
_cell_length_b                   6.0477(11)
_cell_length_c                   18.660(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.44
_cell_measurement_theta_min      12.50
_cell_volume                     1707.3(4)
_computing_cell_refinement       'SET4 (De Boer & Duisenberg, 1984)'
_computing_data_reduction        'HELENA (Spek, 1990a)'
_computing_molecular_graphics    'PLUTON (Spek, 1991)'
_computing_publication_material  'PLATON (Spek, 1990b)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q with \D\w=0.92+0.35tan\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5002
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.186
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.186
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.4534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1468
_refine_ls_wR_factor_obs         0.1353
_reflns_number_observed          2654
_reflns_number_total             3905
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha0157.cif
_cod_data_source_block           TFMPMP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.4534P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0704P)^2^+0.4534P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101941