<i>catena</i>-Poly[[[diaquacalcium(II)]bis[μ-2-(pyridinium-1-yl)butanedioato-κ<i>O</i>^1^:<i>O</i>^4^]] 2.5-hydrate]
Tian, Dong-Kui; Li, Song-Lin; Hou, Jian-Feng; Acta Crystallographica Section E 62 (2006) m130–m132; doi:10.1107/S160053680504122X

data_2207930
_publ_section_title
;<i>catena</i>-Poly[[[diaquacalcium(II)]bis[\m-2-(pyridinium-1-yl)butanedioato-\k<i>O</i>^1^:<i>O</i>^4^]]
 2.5-hydrate]
;
_journal_coeditor_code           WW6432
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m130
_journal_page_last               m132
_journal_paper_doi               10.1107/S160053680504122X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ca (C9 H8 N O4)2 (H2 O)2], 2.5H2 O'
_chemical_formula_moiety         'C18 H20 Ca N2 O10, 2.5H2 O'
_chemical_formula_sum            'C18 H25 Ca N2 O12.5'
_chemical_formula_weight         509.48
_chemical_name_systematic
;
catena-Poly[[[diaquacalcium(II)]bis[\m-2-(pyridinium-1-yl)butanedioato-
\kO^1^:O^4^]] 2.5-hydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.018(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.766(14)
_cell_length_b                   9.8281(13)
_cell_length_c                   14.2746(16)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.758
_cell_measurement_theta_min      9.337
_cell_volume                     4342(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5549
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0429P)^2^+15.5672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                3569
_reflns_number_total             4744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6432.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H25 Ca1 N2 O12.5'
_cod_database_code               2207930
_cod_database_fobs_code          2207930