Accessing copper selenide nanostructures through a 1D coordination polymer of copper(ii) with 4,4′-dipyridyldiselenide as a molecular precursor
Pal, Manoj K.; Karmakar, Gourab; Shah, Alpa Y.; Tyagi, Adish; Bhuvanesh, Nattamai; Dey, Sandip; New Journal of Chemistry 47 (2023) 16954–16963; doi:10.1039/D3NJ02062B

data_7062684
_publ_section_title
;
 Accessing copper selenide nanostructures through a 1D coordination
 polymer of copper(ii) with 4,4&#x2032;-dipyridyldiselenide as a molecular
 precursor
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16954
_journal_page_last               16963
_journal_paper_doi               10.1039/D3NJ02062B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '0.5(C36 H40 Cu4 N4 O16 Se4)'
_chemical_formula_sum            'C18 H20 Cu2 N2 O8 Se2'
_chemical_formula_weight         677.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7110(4)
_cell_length_b                   25.3176(8)
_cell_length_c                   8.7136(3)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      70.055
_cell_measurement_theta_min      3.491
_cell_volume                     2804.14(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            49402
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.204
_diffrn_reflns_theta_min         3.491
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.185
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8018.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0347P)^2^+1.9487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2343
_reflns_number_total             2651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02062b2.cif
_cod_data_source_block           sd54_sq
_cod_depositor_comments          'Adding full bibliography for 7062684.cif.'
_cod_database_code               7062684
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.568
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              2289
_shelx_fab_checksum              35779
_olex2_submission_special_instructions 'No special instructions were received'