Linear dicarboxylate-based pyridyl-appended cobalt(ii) coordination polymers in search of opto-electronic properties
Ahmed, Faruk; Datta, Joydeep; Khan, Samim; Dutta, Basudeb; Islam, Sakhiul; Naaz, Sanobar; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; New Journal of Chemistry 44 (2020) 9004–9009; doi:10.1039/D0NJ00567C

data_7059593
_publ_section_title
;
 Linear dicarboxylate-based pyridyl-appended cobalt(ii) coordination
 polymers in search of opto-electronic properties
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9004
_journal_page_last               9009
_journal_paper_doi               10.1039/D0NJ00567C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C26 H22 Co N2 O6'
_chemical_formula_weight         517.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.0910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8195(3)
_cell_length_b                   27.7518(10)
_cell_length_c                   9.3876(3)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.62
_cell_volume                     2316.80(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15018
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.178
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.745
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+23.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1866
_reflns_number_total             2028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00567c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;Adding full bibliography for 7059593--7059594.cif.

 Adding full bibliography for 7059593--7059594.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059593
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              57620