Complementarity of halide-mediated hydrogen-bonding and alkyl substitution in the construction of two-dimensional rhombic (4,4) grids using bis(N-alkylamidino-O-alkylurea)copper(ii) halides
Suksangpanya, Unchulee; Blake, Alexander J.; Hubberstey, Peter; Parker, David J.; Teat, Simon J.; Wilson, Claire; CrystEngComm 5 (2003) 10–; doi:10.1039/b210185h

data_7204549
_publ_section_title
;
 Complementarity of halide-mediated hydrogen-bonding and alkyl
 substitution in the construction of two-dimensional rhombic (4,4)
 grids using bis(N-alkylamidino-O-alkylurea)copper(ii) halides
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              10
_journal_paper_doi               10.1039/b210185h
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C12 H28 N8 Cu O2 2+, 2(Br -), C H4 O'
_chemical_formula_sum            'C13 H32 Br2 Cu N8 O3'
_chemical_formula_weight         571.83
_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
'placed geometrically; except for N-H and O-H located by deltaF'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.233(2)
_cell_angle_beta                 78.914(2)
_cell_angle_gamma                80.827(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6304(10)
_cell_length_b                   12.062(2)
_cell_length_c                   12.964(2)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     1102.5(3)
_computing_cell_refinement       'Bruker SAINT version 6.02A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10572
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.645
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment
'riding on parent atom; except for N-H and O-H refined with restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                3770
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210185h.txt
_cod_data_source_block           cuimbr
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204549