A polymeric ladder complex: <i>catena</i>-poly[[[μ-4,4'-bipyridyl-bis[aqua(<i>p</i>-aminobenzoato)copper(II)]]-di-μ-4,4'-bipyridyl] dinitrate tetrahydrate]
Hu, Da-Hua; Huang, Wei; Cui, Kai; Li, Yi-Zhi; Gou, Shao-Hua; Yan, Ji-Lin; Acta Crystallographica Section C 60 (2004) m91–m93; doi:10.1107/S0108270104000411

data_2013824
_publ_section_title
;A polymeric ladder complex:
 <i>catena</i>-poly[[[\m-4,4'-bipyridyl-bis[aqua(<i>p</i>-aminobenzoato)copper(II)]]-di-\m-4,4'-bipyridyl]
 dinitrate tetrahydrate]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m91
_journal_page_last               m93
_journal_paper_doi               10.1107/S0108270104000411
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C7 H6 N1 O2)2 (C10 H8 N2)3 (H2 O)2] (N O3)2 , 4H2 O'
_chemical_formula_moiety         'C44 H40 Cu2 N8 O6 2+ , 2N O3 - , 4H2 O'
_chemical_formula_sum            'C44 H48 Cu2 N10 O16'
_chemical_formula_weight         1100.00
_chemical_name_systematic
;
catena-poly[[[\m-4,4'-bipyridyl-bis[aqua(p-aminobenzoato)copper(II)]]-
di-\m-4,4'-bipyridyl] dinitrate tetrahydrate]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.102(2)
_cell_length_b                   15.478(3)
_cell_length_c                   14.493(3)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.46
_cell_volume                     2408.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0737P)^2^+0.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3623
_reflns_number_total             4245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1636.cif
_cod_data_source_block           I
_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 

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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               2013824
_cod_database_fobs_code          2013824