Synthesis, Crystal Structure, and Magnetic Properties of a Three-Dimensional Cyano-Bridged Bimetallic Coordination Polymer with an Aromatic Amine Capping Ligand: [Cu(2,2‘-dpa)]3[Cr(CN)6]2·3H2O (2,2‘-dpa = 2,2‘-Dipicolylamine)
Liu, Cai-Ming; Gao, Song; Kou, Hui-Zhong; Zhang, De-Qing; Sun, Hao-Ling; Zhu, Dao-Ben; Crystal Growth & Design 6 (2006) 94–; doi:10.1021/cg050186j

data_4504489
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of a
 Three-Dimensional Cyano-Bridged Bimetallic Coordination Polymer with an
 Aromatic Amine Capping Ligand:&#x2009;
 [Cu(2,2&#x2018;-dpa)]3[Cr(CN)6]2&#x00B7;3H2O (2,2&#x2018;-dpa =
 2,2&#x2018;-Dipicolylamine)
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              94
_journal_paper_doi               10.1021/cg050186j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C48 H39 Cr2 Cu3 N21 O3'
_chemical_formula_weight         1252.62
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.005(4)
_cell_length_b                   23.732(5)
_cell_length_c                   23.235(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9928(4)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2538
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21994
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.2360
_exptl_absorpt_correction_T_min  0.7313
_exptl_absorpt_correction_type   'PSI scans'
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    0.838
_exptl_crystal_density_meas      Empirical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         21994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.2509
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2851
_reflns_number_gt                6003
_reflns_number_total             21994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050186jsi20050427_025122.cif
_cod_data_source_block           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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9927(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504489