Influence of solvent on the structures of two one-dimensional cobalt(II) coordination polymers with tetrachloroterephthalate
Fang, Yong-Qin; Lu, Ming; Lu, Chun-Xu; Acta Crystallographica Section C 65 (2009) m86–m90; doi:10.1107/S0108270109000869

data_2016959
_publ_section_title
;
 Influence of solvent on the structures of two one-dimensional
 cobalt(II) coordination polymers with tetrachloroterephthalate
;
_journal_coeditor_code           GA3116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m86
_journal_page_last               m90
_journal_paper_doi               10.1107/S0108270109000869
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C8 Cl4 O4) (C5 H5 N)2 (H2 O)2], C4 H8 O2, 3H2 O'
_chemical_formula_moiety         'C18 H14 Cl4 Co N2 O6, C4 H8 O2, 3(H2 O)'
_chemical_formula_sum            'C22 H28 Cl4 Co N2 O11'
_chemical_formula_weight         697.19
_chemical_name_systematic
;
<i>catena</i>-poly[[[diaquadipyridinecobalt(II)]-\m-tetrachloroterephthalato]
1,4-dioxane trihydrate]
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4257(19)
_cell_length_b                   8.6567(8)
_cell_length_c                   33.537(3)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.43
_cell_volume                     6220.3(10)
_computing_cell_refinement
'APEX2 (Bruker, 2003) and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46466
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0433
_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^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4296
_reflns_number_total             6133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga3116.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'Pcca '
_cod_database_code               2016959
_cod_database_fobs_code          2016959