An acetylenedicarboxylato-bridged Mn(ii)-based 1D coordination polymer: electrochemical CO2 reduction and magnetic properties
Dutta, Basudeb; Maity, Suvendu; Ghosh, Soumen; Sinha, Chittaranjan; Mir, Mohammad Hedayetullah; New Journal of Chemistry 43 (2019) 5167–; doi:10.1039/C8NJ06387G

data_7058221
_publ_section_title
;
 An acetylenedicarboxylato-bridged Mn(ii)-based 1D coordination polymer:
 electrochemical CO2 reduction and magnetic properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5167
_journal_paper_doi               10.1039/C8NJ06387G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C26 H22 Mn N2 O6'
_chemical_formula_sum            'C26 H22 Mn N2 O6'
_chemical_formula_weight         512.95
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9338(6)
_cell_length_b                   27.9007(17)
_cell_length_c                   9.4653(5)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.79
_cell_volume                     2376.5(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14792
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.920
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   0.814
_exptl_transmission_factor_min   0.752
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+14.9741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1674
_reflns_number_total             2072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06387g2.cif
_cod_data_source_block           850Ext_0m_a
_cod_depositor_comments          'Adding full bibliography for 7058221.cif.'
_cod_database_code               7058221
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              78921