Piperazine Metavanadate Trihydrate
Tyrselová, J.; Kuchta, L.; Pavelcík, F.; Acta Crystallographica Section C 51 (1995) 1752–1754; doi:10.1107/S0108270195002022

data_2003930
_publ_section_title
;
 Piperazine Metavanadate Trihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1752
_journal_page_last               1754
_journal_paper_doi               10.1107/S0108270195002022
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H29 N4 O12 V3'
_chemical_formula_sum            'C8 H29 N4 O12 V3'
_chemical_formula_weight         526.17
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.301(6)
_cell_length_b                   13.037(5)
_cell_length_c                   20.981(14)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.15
_cell_measurement_theta_min      6.25
_cell_volume                     3912(3)
_computing_data_reduction        'XP21 (Pavel\<c\'ik, unpublished)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'XFPS (Pavel\<c\'ik, Siv\'y, Rizzoli & Andreetti, 1992)'
_diffrn_measurement_device       'Syntex P2~1~ '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4456
_diffrn_reflns_theta_max         27.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_meas      1.81(2)
_exptl_crystal_density_method    ' flotation in dioxane '
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.764
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_hydrogen_treatment
;H atoms were located by
difference Fourier syntheses and were refined isotropically
;
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4443
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         0.128
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0666P)^2^ + 3.7679P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_obs         0.1261
_reflns_number_observed          2880
_reflns_number_total             4456
_reflns_observed_criterion       'F~o~^2^ > 2\s(F~o~^2^)'
_cod_data_source_file            na1147.cif
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' orthorhombic ' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value ' orthorhombic ' changed to
'orthorhombic' 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        3912.(4)
_cod_database_code               2003930