Modification of supramolecular motifs: perturbation of the structure of an extended hydrogen-bonded biuret array by interaction with an intercalated copper complex and methanol molecules †
Bishop, Michael M.; Lindoy, Leonard F.; Mahadev, Srihari; Turner, Peter; Journal of the Chemical Society, Dalton Transactions  (2000) 233–; doi:10.1039/a909359a

data_7009216
_publ_section_title
;
 Modification of supramolecular motifs: perturbation of the structure
 of an extended hydrogen-bonded biuret array by interaction with an
 intercalated copper complex and methanol molecules&#x200A;&#x2020;
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              233
_journal_paper_doi               10.1039/a909359a
_journal_year                    2000
_chemical_formula_sum            'C19.6 H48.4 Br2 Cu N18.8 O14'
_chemical_formula_weight         994.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1111(7)
_cell_length_b                   18.1222(7)
_cell_length_c                   13.4364(5)
_cell_measurement_reflns_used    6703
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.23
_cell_volume                     4166.5(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        'SAINT and XPREP'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44202
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         399
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.7402
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.423(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.4052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                8080
_reflns_number_total             9808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909359a.txt
_cod_data_source_block           lfl1
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C19.60 H48.40 Br2 Cu N18.80 O14'
_cod_database_code               7009216