Templation of a square grid copper(ii) 4,4'-bipyridine network by a 3D PtS-related Cu(i)-Cu(ii) 4,4'-bipyridine crystal.
Abrahams, C. T.; Abrahams, B. F.; Hudson, T. A.; Robson, R.; Chemical communications (Cambridge, England) 52 (2016) 609–612; doi:10.1039/c5cc08266h

data_7118189
_publ_section_title
;
 Templation of a square grid copper(ii) 4,4'-bipyridine network by a 3D
 PtS-related Cu(i)-Cu(ii) 4,4'-bipyridine crystal.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              609
_journal_page_last               612
_journal_paper_doi               10.1039/c5cc08266h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C40 H38 Cu2 N9 O12 S2'
_chemical_formula_weight         1027.99
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-01 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4766(3)
_cell_length_b                   11.4766(3)
_cell_length_c                   30.5554(11)
_cell_measurement_reflns_used    1780
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      70.18
_cell_measurement_theta_min      4.79
_cell_volume                     4024.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.963
_diffrn_reflns_theta_min         4.819
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       rod
_exptl_crystal_F_000             2108
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0667
_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^)+(0.1078P)^2^+7.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1370
_reflns_number_total             1917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08266h2.cif
_cod_data_source_block           Cu2bipy4NO3S2O6
_cod_original_cell_volume        4024.5(3)
_cod_database_code               7118189
_shelxl_version_number           2014/6
_shelx_res_checksum              26037
_shelx_hkl_checksum              63257