Pyridinium diaquabis(methylenediphosphonato-κ^2^<i>O</i>,<i>O</i>')chromate(III) tetrahydrate
Van der Merwe, Kina; Visser, Hendrik G.; Venter, J. A.; Acta Crystallographica Section E 66 (2010) m1011–m1012; doi:10.1107/S1600536810028990

data_2226938
_publ_section_title
;
 Pyridinium
 diaquabis(methylenediphosphonato-\k^2^<i>O</i>,<i>O</i>')chromate(III)
 tetrahydrate
;
_journal_coeditor_code           HY2333
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1011
_journal_page_last               m1012
_journal_paper_doi               10.1107/S1600536810028990
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C5 H6 N) [Cr (C H4 O6 P2)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C5 H6 N +, C2 H12 Cr O14 P4 -, 4(H2 O)'
_chemical_formula_sum            'C7 H26 Cr N O18 P4'
_chemical_formula_weight         588.17
_chemical_name_systematic
;
Pyridinium
diaquabis(methylenediphosphonato-\k^2^<i>O</i>,<i>O</i>')chromate(III)
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.085(5)
_cell_angle_beta                 106.128(5)
_cell_angle_gamma                94.496(5)
_cell_formula_units_Z            1
_cell_length_a                   7.206(5)
_cell_length_b                   7.485(5)
_cell_length_c                   10.984(5)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.931
_cell_measurement_theta_min      0.843
_cell_volume                     535.7(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8784
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; (Bruker, 2001)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      3.952
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2483
_reflns_number_total             2632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2333.cif
_cod_data_source_block           I
_cod_database_code               2226938
_cod_database_fobs_code          2226938