Piperazine Metavanadate
Tyrselová, J.; Kuchta, L.; Pavelcík, F.; Acta Crystallographica Section C 52 (1996) 17–19; doi:10.1107/S010827019500850X

data_2004352
_publ_section_title
;
 Piperazine Metavanadate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              17
_journal_page_last               19
_journal_paper_doi               10.1107/S010827019500850X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[(CH~2~)~4~(NH~2~)~2~](VO~3~)~2~ '
_chemical_formula_sum            'C4 H12 N2 O6 V2'
_chemical_formula_weight         286.04
_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_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.132(5)
_cell_length_b                   13.956(18)
_cell_length_c                   5.507(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.22
_cell_measurement_theta_min      3.42
_cell_volume                     458.8(10)
_computing_data_reduction        'XP21 (Pavel\<c\'ik, unpublished program)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
'XFPS (Pavel\<c\'ik, Siv\'y, Rizzoli & Andreetti, 1992)'
_diffrn_measurement_device       'Syntex P2~1~ diffractometer '
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1221
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_density_meas      2.1(2)
_exptl_crystal_density_method    ' flotation in dioxane '
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.585
_refine_ls_extinction_coef       0.002(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment
; H atoms were located by difference Fourier syntheses and were
refined isotropically
;
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1050
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0452P)^2^ + 0.4240P] where
  P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_obs         0.0861
_reflns_number_observed          920
_reflns_number_total             1050
_reflns_observed_criterion       'F~o~^2^ > 2\s(F^2^)'
_cod_data_source_file            bk1134.cif
_cod_data_source_block           bk1134a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        458.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004352