Crystal Structure and Magnetism of a Well Isolated 2D-Quantum Heisenberg Antiferromagnet, (Quinolinium)2CuBr4.2H2O, and Its Anhydrous Form
Robert T. Butcher; Mark M. Turnbull; Christopher P. Landee; Alex Shapiro; Fan Xiao; David Garrett; Ward T. Robinson; Brendan Twamley; Inorganic Chemistry 49 (2010) 427–434; doi:10.1021/ic901216g

data_4314509
_publ_contact_author_address
;Carlson School of Chemistry and Biochemistry
Clark University
950 Main St.
Worcester, MA  01610
USA
;
_publ_contact_author_email       mturnbull@clarku.edu
_publ_contact_author_fax         508-793-8861
_publ_contact_author_name        'Mark M. Turnbull'
_publ_contact_author_phone       508-793-7167
_publ_section_title
;
 Crystal Structure and Magnetism of a Well Isolated 2D-Quantum Heisenberg
 Antiferromagnet, (Quinolinium)2CuBr4.2H2O, and Its Anhydrous Form
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              427
_journal_page_last               434
_journal_paper_doi               10.1021/ic901216g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C18 H16 Br4 Cu N2'
_chemical_formula_weight         643.51
_chemical_name_systematic
; 
 bis(quinolinium) tetrabromocuprate 
;
_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                78.711(1)
_cell_angle_beta                 83.454(1)
_cell_angle_gamma                71.745(1)
_cell_formula_units_Z            2
_cell_length_a                   7.6738(2)
_cell_length_b                   8.9490(2)
_cell_length_c                   16.3254(5)
_cell_measurement_reflns_used    7860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.43
_cell_volume                     1042.42(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12194
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    8.717
_exptl_absorpt_correction_T_max  .5484
_exptl_absorpt_correction_T_min  .221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       Lath
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0255P)^2^+1.1224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3776
_reflns_number_total             4241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901216g_si_001.cif
_cod_data_source_block           rtbb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314509