Crystal structure of a heterometallic coordination polymer: <i>catena</i>-poly[[[tetraaquacobalt(II)]-μ-pyridine-2,6-dicarboxylato-calcium(II)-μ-pyridine-2,6-dicarboxylato] dihydrate]
Lin, Jie-Shuang; Zhang, Bing-Guang; Acta Crystallographica Section E 74 (2018) 808–811; doi:10.1107/S2056989018007120

data_2242498
_publ_section_title
;
 Crystal structure of a heterometallic coordination polymer:
 <i>catena</i>-poly[[[tetraaquacobalt(II)]-\m-pyridine-2,6-dicarboxylato-calcium(II)-\m-pyridine-2,6-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           XU5921
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              808
_journal_page_last               811
_journal_paper_doi               10.1107/S2056989018007120
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ca Co (C7 H3 N1 O4)2 (H2 O1)4], 2H2 O'
_chemical_formula_moiety         'C14 H14 Ca Co N2 O12, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Ca Co N2 O14'
_chemical_formula_weight         537.31
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m-pyridine-2,6-dicarboxylato-\
calcium(II)-\m-pyridine-2,6-dicarboxylato] 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.6830(10)
_cell_angle_beta                 73.6020(10)
_cell_angle_gamma                89.5680(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6299(8)
_cell_length_b                   8.7781(8)
_cell_length_c                   14.0726(12)
_cell_measurement_reflns_used    5842
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.35
_cell_volume                     1008.38(16)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.0300(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0385P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3342
_reflns_number_total             3537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5921sup1.cif
_cod_data_source_block           1
_cod_database_code               2242498