Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II) tetrahydrate
Du, Ling-Zhi; Li, Xia; Acta Crystallographica Section E 68 (2012) m1199–m1200; doi:10.1107/S1600536812035544

data_2236179
_publ_section_title
;
 Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II)
 tetrahydrate
;
_journal_coeditor_code           FF2078
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1199
_journal_page_last               m1200
_journal_paper_doi               10.1107/S1600536812035544
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ca (C13 H10 N4 O8) (H2 O3)3], 4H2 O'
_chemical_formula_moiety         'C13 H16 Ca N4 O11, 4(H2 O)'
_chemical_formula_sum            'C13 H24 Ca N4 O15'
_chemical_formula_weight         516.44
_chemical_name_systematic
;
Triaqua[2,2'-(propane-1,3-diyl)bis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)]calcium(II) 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.776(2)
_cell_angle_beta                 102.420(2)
_cell_angle_gamma                90.444(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7794(12)
_cell_length_b                   12.172(2)
_cell_length_c                   13.718(2)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.46
_cell_volume                     1091.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'phi and omega scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8318
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.9431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.315
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0327P)^2^+0.2508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2595
_reflns_number_total             4031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2236179
_cod_database_fobs_code          2236179