Solids with Rhombic Channels: Syntheses and Crystal Structures of [Cu3(NTA)2(4,4'-bpy)2(H2O)2].9H2O and [{Cu(4,4'-bpy)(H2O)4}{Cu2(NTA)2(4,4'-bpy)}]. 7H2O (NTA = Nitrilotriacetate, 4,4'-bpy = 4,4'-Bipyridine)
Quanming Wang; Xintao Wu; Wenjian Zhang; Tianlu Sheng; Ping Lin; Jianmin Li; Inorganic Chemistry 38 (1999) 2223–2226; doi:10.1021/ic9802799

data_4321936
_publ_contact_author             'Prof. Xintao Wu'
_publ_contact_author_email       wxt@ms.fjirsm.ac.cn
_publ_contact_author_fax         86-591-3714946
_publ_section_title
;
 Solids with Rhombic Channels: Syntheses and Crystal Structures of
 [Cu3(NTA)2(4,4'-bpy)2(H2O)2].9H2O and
 [{Cu(4,4'-bpy)(H2O)4}{Cu2(NTA)2(4,4'-bpy)}]. 7H2O (NTA =
 Nitrilotriacetate, 4,4'-bpy = 4,4'-Bipyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2223
_journal_page_last               2226
_journal_paper_doi               10.1021/ic9802799
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety
'{[Cu2 (C10 H8 N2)2 (H2 O)4][Cu2 (C6 H6 N O6)2 (C10 H8 N2)]}.7H2O'
_chemical_formula_sum            'C32 H50 Cu3 N6 O23'
_chemical_formula_weight         1077.40
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8055(3)
_cell_length_b                   23.76560(10)
_cell_length_c                   11.1653(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4358.19(11)
_computing_cell_refinement       'Siemens SMART CCD'
_computing_data_collection       'Siemens SMART CCD'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16691
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.3145
_exptl_absorpt_correction_T_min  0.2725
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.021
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_obs          0.0680
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+27.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2007
_refine_ls_wR_factor_obs         0.1668
_reflns_number_observed          4409
_reflns_number_total             6220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9802799_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+27.1492P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+27.1492P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321936