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_2101939
_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         'C11 H17 N2 O1 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C15 H20 N2 O5'
_chemical_formula_weight         308.34
_chemical_name_systematic
;
 1-(3-methoxyphenyl)piperazine 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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.325(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5086(11)
_cell_length_b                   9.0954(7)
_cell_length_c                   26.686(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.61
_cell_measurement_theta_min      3.96
_cell_volume                     1577.1(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=0.91+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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.2124
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2770
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       platelet
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.858
_refine_ls_goodness_of_fit_obs   1.278
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_restrained_S_obs      1.278
_refine_ls_R_factor_all          0.2664
_refine_ls_R_factor_obs          0.0759
_refine_ls_shift/esd_max         0.078
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1947
_refine_ls_wR_factor_obs         0.1558
_reflns_number_observed          860
_reflns_number_total             2521
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha0157.cif
_cod_data_source_block           mMPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] 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^)+(0.0759P)^2^+0.0000P] 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               2101939