Solvent Control of Supramolecular Architectures Derived from 4,4′-Bipyridyl-Bridged Copper(II) Dipicolinate Complexes
Felloni, Marina; Blake, Alexander J.; Hubberstey, Peter; Wilson, Claire; Schröder, Martin; Crystal Growth & Design 9 (2009) 4685–; doi:10.1021/cg900552b

data_4511109
_publ_section_title
;
 Solvent Control of Supramolecular Architectures Derived from
 4,4&#x2032;-Bipyridyl-Bridged Copper(II) Dipicolinate Complexes
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4685
_journal_paper_doi               10.1021/cg900552b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C36.25 H29 Cu3 N6 O15.75, 0.5(C H4 O) 1.5(H2 O)'
_chemical_formula_sum            'C36.75 H34 Cu3 N6 O17.75'
_chemical_formula_weight         1034.32
_chemical_melting_point          ?
_chemical_name_common
3[Cu(II)(dipic)(H2O)][1.5(4.4-bipy)][0.75(MeOH)][2(H2O)]
_chemical_name_systematic
; 
 mu-bipyridine bis[aqua(dipicolinato) Copper(II)] methanol water adduct 
 1:0.75:5
;
_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   'difference Fourier method'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.13(3)
_cell_angle_beta                 86.84(3)
_cell_angle_gamma                62.61(3)
_cell_formula_units_Z            2
_cell_length_a                   10.652(2)
_cell_length_b                   10.765(2)
_cell_length_c                   18.690(4)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     1892.8(8)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED (version 1.09)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994), CAMERON'
_computing_publication_material  'SHELXL-97; PLATON (Speck, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       'omega-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1658
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8732
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        'random variation +/- 5.8%'
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1051
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.683
_refine_diff_density_min         -1.24
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7469
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+22.2139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                4566
_reflns_number_total             7469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900552b_si_001.cif
_cod_data_source_block           6_BPPCCU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct method' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1892.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511109