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_4321935
_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
'[Cu3 (C6 H6 N O6)2 (C10 H8 N2)2 (H2 O)2] (H2 O)9'
_chemical_formula_sum            'C32 H50 Cu3 N6 O23'
_chemical_formula_weight         1077.40
_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_type_scat_source
'International Tables for X-Ray Crystallography Vol.IV '
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                90.00
_cell_angle_beta                 93.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.564(3)
_cell_length_b                   11.628(4)
_cell_length_c                   15.235(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      8.75
_cell_measurement_theta_min      6.80
_cell_volume                     2221.3(14)
_computing_cell_refinement
'CONTROL (Molecular Structure Corporation,1988)'
_computing_data_collection
'CONTROL (Molecular Structure Corporation,1988)'
_computing_data_reduction        'Lorentz-Polarization (MolEN)'
_computing_molecular_graphics    'ORTEP (1989)'
_computing_publication_material  GCIF_by_Our_laboratory
_computing_structure_refinement  'Full Matrix Least Squares-LSFM (MolEN)'
_computing_structure_solution    'Multan-83 (MolEN)'
_diffrn_measurement_device       'AFC5R Rigaku'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4322
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.51
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    'Not Refined'
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2496
_refine_ls_R_factor_obs          .0650
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+(.030F)^2^+1.0]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0944
_reflns_number_observed          2496
_reflns_number_total             4124
_reflns_observed_criterion       refl_observed_if_I_>3.0_sigma(I)
_cod_data_source_file            ic9802799_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (50 times).

'_geom_angle_publ_flag' value
'Yes' changed to 'yes' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (89
times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+(.030F)^2^+1.0]'
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^(F)+(.030F)^2^+1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2221(1)
_cod_original_formula_sum        'Cu3 O23 N6 C32 H50'
_cod_database_code               4321935