The first three-dimensional Fe^III^‒Sr^II^ heterometallic coordination polymer: poly[[diaquatetrakis(μ~3~-pyridine-2,3-dicarboxylato)diiron(III)strontium(II)] dihydrate]
Yang, Yongfeng; Li, Tao; Chen, Yanmei; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615016617

data_2020101
_publ_section_title
;
 The first three-dimensional Fe^III^--Sr^II^ heterometallic coordination
 polymer:
 poly[[diaquatetrakis(\m~3~-pyridine-2,3-dicarboxylato)diiron(III)strontium(II)]
 dihydrate]
;
_journal_coeditor_code           WQ3100
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615016617
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe2 Sr (C7 H3 O4)4 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C28 H16 Fe2 N4 O18 Sr, 2(H2 O)'
_chemical_formula_sum            'C28 H20 Fe2 N4 O20 Sr'
_chemical_formula_weight         931.80
_chemical_name_systematic
'Poly[[diaqua-1\k^2^<i>O</i>-tetrakis(\m~3~-pyridine-2,3-dicarboxylato)-2:1:2'\k^10^<i>N</i>,<i>O</i>^2^:O</i>^2'^,O</i>^3^:O</i>^3'^;2:1:2'\k^8^<i>O</i>^3^:O</i>^3'^:<i>N</i>,O</i>^2^-diiron(III)strontium(II)] dihydrate]'
_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           SHELXL97
_cell_angle_alpha                105.69(3)
_cell_angle_beta                 98.02(3)
_cell_angle_gamma                111.68(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1452(16)
_cell_length_b                   9.6282(19)
_cell_length_c                   11.736(2)
_cell_measurement_temperature    293(2)
_cell_volume                     793.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11276
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0395P)^2^+0.3626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2607
_reflns_number_total             3105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3100sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        793.4(3)
_cod_database_code               2020101