A one-dimensional self-assembled porous coordination polymer poly[bis(picolinato-N,O)(µ-1,2-bis(4-pyridyl)ethane-N,N′)cobalt(II)] dimethanol
Kawade, Vitthal A.; Bhat, Satish S.; Tayade, Sakharam B.; Kumbhar, Avinash S.; Inorganica Chimica Acta 483 (2018) 539–543; doi:10.1016/j.ica.2018.09.006

data_1563889
_publ_section_title
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 A one-dimensional self-assembled porous coordination polymer
 poly[bis(picolinato-N,O)(&#x00B5;-1,2-bis(4-pyridyl)ethane-N,N&#x2032;)cobalt(II)]
 dimethanol
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_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              539
_journal_page_last               543
_journal_paper_doi               10.1016/j.ica.2018.09.006
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C24 H20 Co N4 O4, 2(C H4 O)'
_chemical_formula_sum            'C26 H28 Co N4 O6'
_chemical_formula_weight         551.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                84.0940(10)
_cell_angle_beta                 79.8290(10)
_cell_angle_gamma                73.5180(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4181(2)
_cell_length_b                   8.4352(2)
_cell_length_c                   9.3843(3)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      4.80
_cell_volume                     627.96(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8614
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.311
_diffrn_reflns_theta_min         4.795
_exptl_absorpt_coefficient_mu    5.776
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             287
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.4925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2406
_reflns_number_total             2426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-539.CIF
_cod_data_source_block           cu_CPBEN_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1563889
_shelxl_version_number           2014-3
_shelx_res_checksum              79964
_shelx_hkl_checksum              51286