Flexible “piperazine‒pyrazine” building blocks: conformational isomerism of “equatorial‒axial” sites toward the constructions of silver(i) coordination chains
Hsu, Shu-Chun; Wu, Jing-Yun; Lee, Chin-Fen; Lee, Chung-Chou; Lai, Long-Li; Lu, Kuang-Lieh; CrystEngComm 12 (2010) 3388–; doi:10.1039/c001735c

data_7212574
_publ_section_title
;
 Flexible &#x201C;piperazine--pyrazine&#x201D; building blocks:
 conformational isomerism of &#x201C;equatorial--axial&#x201D; sites
 toward the constructions of silver(i) coordination chains
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3388
_journal_paper_doi               10.1039/c001735c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C12 H14 Ag Cl N6 O4'
_chemical_formula_weight         449.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 123.9100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.6770(5)
_cell_length_b                   13.7370(4)
_cell_length_c                   18.4240(4)
_cell_measurement_reflns_used    12909
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     6023.4(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24757
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0764P)^2^+6.0731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                3414
_reflns_number_total             5516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001735c.txt
_cod_data_source_block           5524
_cod_original_cell_volume        6023.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212574