Poly[(μ~3~-5-<i>tert</i>-butylbenzene-1,3-dicarboxylato)dipyridinecobalt(II)]
Noh, Kyungkyou; Kim, Jaheon; Acta Crystallographica Section E 69 (2013) m579–m580; doi:10.1107/S1600536813026640

data_2238821
_publ_section_title
;
 Poly[(\m~3~-5-<i>tert</i>-butylbenzene-1,3-dicarboxylato)dipyridinecobalt(II)]
;
_journal_coeditor_code           XU5741
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m579
_journal_page_last               m580
_journal_paper_doi               10.1107/S1600536813026640
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C12 H12 O4) (C5 H5 N)2]'
_chemical_formula_moiety         'C22 H22 Co N2 O4'
_chemical_formula_sum            'C22 H22 Co N2 O4'
_chemical_formula_weight         437.34
_chemical_name_systematic
;
Poly[(\m~3~-5-<i>tert</i>-butylbenzene-1,3-dicarboxylato)dipyridinecobalt(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.7910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7357(3)
_cell_length_b                   15.6699(6)
_cell_length_c                   13.0764(5)
_cell_measurement_reflns_used    6406
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.176
_cell_measurement_theta_min      2.469
_cell_volume                     1987.93(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.5707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3843
_reflns_number_total             4580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5741.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238821