Two mixed-valence copper(I,II) imidazolate coordination polymers: metal-valence tuning approach for new topological structures.
Huang, Xiao-Chun; Zhang, Jie-Peng; Lin, Yan-Yong; Yu, Xiao-Lan; Chen, Xiao-Ming; Chemical communications (Cambridge, England)  (2004) 1100–1101; doi:10.1039/b401691b

data_7102625
_publ_section_title
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 Two mixed-valence copper(I,II) imidazolate coordination polymers:
 metal-valence tuning approach for new topological structures.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1100
_journal_page_last               1101
_journal_paper_doi               10.1039/b401691b
_journal_year                    2004
_chemical_formula_sum            'C9 H9 Cu2 N6'
_chemical_formula_weight         328.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.5376(3)
_cell_length_b                   28.1637(16)
_cell_length_c                   14.6134(9)
_cell_measurement_temperature    123(2)
_cell_volume                     2278.5(2)
_computing_cell_refinement
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
_computing_data_collection
'SMART for Windows NT, Bruker AXS Inc., 1998.'
_computing_data_reduction
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
_computing_molecular_graphics
'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16818
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.6055
_exptl_absorpt_correction_T_min  0.5235
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0336P)^2^+3.7144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4300
_reflns_number_total             4948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401691b.txt
_cod_data_source_block           compoud_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7102625