<i>catena</i>-Poly[[diaquacalcium]bis[μ-2-(1,3-dioxoisoindolin-2-yl)acetato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>']
Bhatti, Moazzam H.; Yunus, Uzma; Saeed, Sohail; Shah, Syed Raza; Wong, Wing-Tak; Acta Crystallographica Section E 67 (2011) m1102–m1103; doi:10.1107/S1600536811027851

data_2231259
_publ_section_title
;
 <i>catena</i>-Poly[[diaquacalcium]bis[\m-2-(1,3-dioxoisoindolin-2-yl)acetato]-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>']
;
_journal_coeditor_code           PV2422
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1102
_journal_page_last               m1103
_journal_paper_doi               10.1107/S1600536811027851
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ca (C10 H6 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H16 Ca N2 O10'
_chemical_formula_sum            'C20 H16 Ca N2 O10'
_chemical_formula_weight         484.43
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacalcium]bis[\m-2-(1,3-dioxoisoindolin-2-
yl)acetato]-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>']
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.7520(10)
_cell_length_b                   9.0435(3)
_cell_length_c                   6.9753(3)
_cell_measurement_reflns_used    12481
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.34
_cell_volume                     2040.48(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12481
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0543P)^2^+0.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                1847
_reflns_number_total             2339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2422.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231259
_cod_database_fobs_code          2231259