<i>catena</i>-Poly[[aquacalcium(II)]bis(μ-1<i>H</i>-imidazole-4-carboxylato)-κ^4^<i>N</i>,<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>']
Wojciech Starosta; Janusz Leciejewicz; Acta Crystallographica Section E 62 (2006) m2648–m2650; doi:10.1107/S1600536806037160

data_2210768
_publ_section_title
<i>catena</i>-Poly[[aquacalcium(II)]bis(\m-1<i>H</i>-imidazole-4-carboxylato)-\k^4^<i>N</i>,<i>O</i>:<i>O</i>,<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>']
_journal_coeditor_code           SF2003
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2648
_journal_page_last               m2650
_journal_paper_doi               10.1107/S1600536806037160
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ca (C4 H3 N2 O2)2 (H2 O)]'
_chemical_formula_moiety         'C8 H8 Ca N4 O5'
_chemical_formula_sum            'C8 H8 Ca N4 O5'
_chemical_formula_weight         280.26
_chemical_name_common            'calcium imidazolate'
_chemical_name_systematic
;
catena-Poly[aquacalcium(II)]bis(\m-imidazole-4-carboxylato)-
\k^4^N,O:O,O';\k^3^O,O':O']
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2930(13)
_cell_length_b                   19.784(4)
_cell_length_c                   8.7620(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1076.7(4)
_computing_cell_refinement       DATAPROC
_computing_data_collection       'DATAPROC (Kuma, 2001)'
_computing_data_reduction        DATAPROC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kuma KM-4 4-circle diffractometer'
_diffrn_measurement_method       'omega/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3406
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        2.29
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+0.4634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                2592
_reflns_number_total             3147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210768
_cod_database_fobs_code          2210768