Packing polymorphism of a two-dimensional copper(i) 3-amino-1,2,4-triazolate coordination polymer
Chen, Da; Liu, Yi-Jiang; Lin, Yan-Yong; Zhang, Jie-Peng; Chen, Xiao-Ming; CrystEngComm 13 (2011) 3827–; doi:10.1039/c1ce05230f

data_7206020
_publ_section_title
;
 Packing polymorphism of a two-dimensional copper(i)
 3-amino-1,2,4-triazolate coordination polymer
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3827
_journal_paper_doi               10.1039/c1ce05230f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C2 H3 Cu N4'
_chemical_formula_weight         146.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.944(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4608(7)
_cell_length_b                   10.3198(9)
_cell_length_c                   10.5728(9)
_cell_measurement_temperature    293(2)
_cell_volume                     807.84(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4719
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    5.232
_exptl_absorpt_correction_T_max  0.5075
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1251
_reflns_number_total             1532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05230f.txt
_cod_data_source_block           1g
_cod_original_cell_volume        807.84(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206020