Poly[[aqua(μ~5~-3,4,5,6-tetracarboxycyclohexane-1,2-dicarboxylato)strontium] monohydrate]
Cheng, Pei-Chi; Zhan, Jun-Xiang; Wu, Cheng-You; Lin, Chia-Her; Acta Crystallographica Section E 67 (2011) m1899–m1900; doi:10.1107/S1600536811050811

data_2232848
_publ_section_title
;
 Poly[[aqua(\m~5~-3,4,5,6-tetracarboxycyclohexane-1,2-dicarboxylato)strontium]
 monohydrate]
;
_journal_coeditor_code           LH5373
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1899
_journal_page_last               m1900
_journal_paper_doi               10.1107/S1600536811050811
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr (C12 H10 O12) (H2 O)], H2 O'
_chemical_formula_moiety         'C12 H12 O13 Sr, H2 O'
_chemical_formula_sum            'C12 H14 O14 Sr'
_chemical_formula_weight         469.85
_chemical_name_systematic
;
Poly[[aqua(\m~5~-3,4,5,6-tetracarboxycyclohexane-1,2-
dicarboxylato)strontium] monohydrate]
;
_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                77.614(2)
_cell_angle_beta                 80.746(2)
_cell_angle_gamma                77.041(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1583(3)
_cell_length_b                   9.4491(3)
_cell_length_c                   13.6710(5)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3828
_cell_measurement_theta_min      2.4786
_cell_volume                     751.89(5)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0333P)^2^+0.1009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3184
_reflns_number_total             3616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5373.cif
_cod_data_source_block           I
_cod_database_code               2232848
_cod_database_fobs_code          2232848