Metal Complexes of 2,2′-Bipyridine-4,4′-diamine as Metallo-Tectons for Hydrogen Bonded Networks
Rigby, Nicola; Jacobs, Tia; Reddy, Jayarama Prakasha; Hardie, Michaele J.; Crystal Growth & Design 12 (2012) 1871–; doi:10.1021/cg201512q

data_4505908
_publ_section_title
;
 Metal Complexes of 2,2&#x2032;-Bipyridine-4,4&#x2032;-diamine as
 Metallo-Tectons for Hydrogen Bonded Networks
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1871
_journal_paper_doi               10.1021/cg201512q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C61.5 H73.5 Cu2 N22.5 O15.5'
_chemical_formula_weight         1503.01
_chemical_name_systematic
; 
 [tetra(2,2'-bipyridine-4,4'-diamine)(terepthalate)dicopper(II)]
 nitrate dimethylformamide clathrate hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.105(2)
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                119.1650(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1668(8)
_cell_length_b                   15.4442(8)
_cell_length_c                   17.4682(10)
_cell_measurement_reflns_used    8172
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.402
_cell_measurement_theta_min      2.388
_cell_volume                     3489.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Apex II diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33042
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.304
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         16215
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          1.033
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                10020
_reflns_number_total             16215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201512q_si_006.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H73.50 Cu2 N22.50 O15.50'
_cod_database_code               4505908