Calcium and strontium salts of (glycinato-κ^2^<i>N</i>,<i>O</i>)oxidobis(peroxido-κ^2^<i>O</i>,<i>O</i>')vanadate(V) tetrahydrate
Higuchi, Takeshi; Uchida, Ayana; Hashimoto, Masato; Acta Crystallographica Section C 69 (2013) 1494–1497; doi:10.1107/S0108270113031181

data_2019291
_publ_section_title
;
 Calcium and strontium salts of
 (glycinato-\k^2^<i>N</i>,<i>O</i>)oxidobis(peroxido-\k^2^<i>O</i>,<i>O</i>')vanadate(V)
 tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1494
_journal_page_last               1497
_journal_paper_doi               10.1107/S0108270113031181
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ca [V (C2 H4 N O2) (O2) O]], 4H2 O'
_chemical_formula_moiety         'C2 H4 N O7 V, Ca 2(H2 O), 2(H2 O)'
_chemical_formula_sum            'C2 H12 Ca N O11 V'
_chemical_formula_weight         317.15
_chemical_name_common
;
Calcium glycinatooxidodiperoxidovanadate(V) tetrahydrate
;
_chemical_name_systematic
'Calcium (glycinato-\k^2^<i>N</i>,<i>O</i>)oxidobis(peroxido-\k^2^<i>O</i>,<i>O</i>')vanadate(V) tetrahydrate'
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.016(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.079(2)
_cell_length_b                   8.564(2)
_cell_length_c                   13.833(4)
_cell_measurement_reflns_used    3954
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.0208
_cell_measurement_theta_min      3.0642
_cell_volume                     1033.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9037
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.4294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                2833
_reflns_number_total             2951
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fg3311.cif
_cod_data_source_block           I.Ca
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019291