Analysis of structures with saturated hydrogen bonding
Loehlin, James H.; Okasako, Elizabeth L. N.; Acta Crystallographica Section B 63 (2007) 132–141; doi:10.1107/S0108768106045046

data_2102695
_publ_section_title
;
 Analysis of structures with saturated hydrogen bonding
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              132
_journal_page_last               141
_journal_paper_doi               10.1107/S0108768106045046
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     C4H10N2
_chemical_formula_moiety         'C4 H10 N2'
_chemical_formula_sum            'C4 H10 N2'
_chemical_formula_weight         86.14
_chemical_name_systematic
;
piperazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 108.207(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0817(12)
_cell_length_b                   5.2501(4)
_cell_length_c                   8.4646(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      36
_cell_volume                     256.74(7)
_computing_cell_refinement       EXPRESS
_computing_data_collection       EXPRESS
_computing_data_reduction        xtal3.7
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution
'model ring fit on i, H-bond chain along 21 axis'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            535
_diffrn_reflns_theta_full        76.716
_diffrn_reflns_theta_max         76.716
_diffrn_reflns_theta_min         7.924
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .55
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   psi_scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       prism
_exptl_crystal_F_000             96
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       69.(5)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0373
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     33
_refine_ls_number_reflns         424
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000139
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 0.140E+04 0.222E+04 0.125E+04 385.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1127
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                424
_reflns_number_total             453
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            gp5014.cif
_cod_data_source_block           PZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               2102695
_cod_database_fobs_code          2102695