Hydrogen Bonding and Multiphonon Structure in Copper Pyrazine Coordination Polymers
Brown, S.; Cao, J.; Musfeldt, J. L.; Conner, M. M.; McConnell, A. C.; Southerland, H. I.; Manson, J. L.; Schlueter, J. A.; Phillips, M. D.; Turnbull, M. M.; Landee, C. P.; Inorganic Chemistry 46 (2007) 8577–8583; doi:10.1021/ic070122t

data_4333233
_publ_section_title
;
 Hydrogen Bonding and Multiphonon Structure in Copper Pyrazine
 Coordination Polymers
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8577
_journal_page_last               8583
_journal_paper_doi               10.1021/ic070122t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Cu 2+, (C4 H4 N2)2, H F2 1-, B F4 1-'
_chemical_formula_sum            'C8 H9 B Cu F6 N4'
_chemical_formula_weight         349.54
_chemical_name_common
;
Bis(pyrazine) copper(II) bifloride tetrafluoroborate
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6872(6)
_cell_length_b                   9.6872(6)
_cell_length_c                   6.5998(7)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.152
_cell_measurement_theta_min      2.973
_cell_volume                     619.34(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector \w 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5326
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.6827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                347
_reflns_number_total             423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070122tsup1.cif
_cod_data_source_block           CuPyzHF2BF4200K
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               4333233