#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:05 +0100 (vie 25 de mar de 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050390
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Ming-Liang Tong'
'Xiao-Ming Chen'
_publ_section_title
;
Controlled hydrothermal synthesis of copper(II or I,II) coordination
polymers via pH-dependent in-situ metal/ligand redox reactions
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_sum            'C19 H15 Cu2 N3 O11'
_chemical_formula_weight         588.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3502(8)
_cell_length_b                   16.1501(11)
_cell_length_c                   11.3658(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2038.4(2)
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8679
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0289
_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/[σ²(Fo²)+(0.0527P)²+1.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                2184
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37257(3) -0.410163(16) 0.61627(2) 0.02259(13) Uani 1 1 d . . .
O1W O 0.1821(2) -0.44778(19) 0.5540(3) 0.0518(6) Uani 1 1 d . . .
H1WA H 0.144(4) -0.443(3) 0.495(4) 0.057(13) Uiso 1 1 d . . .
H1WB H 0.151(3) -0.477(2) 0.588(4) 0.050(12) Uiso 1 1 d . . .
O1 O 0.41844(17) -0.42832(10) 0.45398(16) 0.0298(4) Uani 1 1 d . . .
O2 O 0.39478(18) -0.30728(11) 0.52638(15) 0.0370(4) Uani 1 1 d . . .
O3 O 0.59236(15) -0.48115(10) 0.31050(14) 0.0264(4) Uani 1 1 d . . .
N1 N 0.34169(17) -0.35329(12) 0.76003(16) 0.0237(4) Uani 1 1 d . . .
C1 C 0.5000 -0.44786(19) 0.2500 0.0213(6) Uani 1 2 d S . .
C2 C 0.5000 -0.35389(18) 0.2500 0.0185(6) Uani 1 2 d S . .
C3 C 0.46269(18) -0.30961(13) 0.34193(18) 0.0204(4) Uani 1 1 d . . .
C4 C 0.4627(2) -0.22304(14) 0.3410(2) 0.0257(5) Uani 1 1 d . . .
H4 H 0.4374 -0.1941 0.4021 0.031 Uiso 1 1 calc R . .
C5 C 0.5000 -0.1802(2) 0.2500 0.0282(7) Uani 1 2 d S . .
H5 H 0.5000 -0.1226 0.2500 0.034 Uiso 1 2 calc SR . .
C6 C 0.42264(19) -0.35114(14) 0.44416(19) 0.0218(4) Uani 1 1 d . . .
C7 C 0.3395(2) -0.27054(14) 0.7648(2) 0.0290(5) Uani 1 1 d . . .
H7 H 0.3622 -0.2405 0.7032 0.035 Uiso 1 1 calc R . .
C8 C 0.3050(2) -0.22810(14) 0.8572(2) 0.0285(5) Uani 1 1 d . . .
H8 H 0.3050 -0.1705 0.8575 0.034 Uiso 1 1 calc R . .
C9 C 0.27003(19) -0.27164(14) 0.95004(19) 0.0218(4) Uani 1 1 d . . .
C10 C 0.2752(2) -0.35747(15) 0.9454(2) 0.0284(5) Uani 1 1 d . . .
H10 H 0.2547 -0.3890 1.0067 0.034 Uiso 1 1 calc R . .
C11 C 0.3106(2) -0.39610(15) 0.8503(2) 0.0285(5) Uani 1 1 d . . .
H11 H 0.3130 -0.4536 0.8486 0.034 Uiso 1 1 calc R . .
N2 N 0.0000 -0.4475(3) 0.2500 0.0704(15) Uani 1 2 d SD . .
O4 O 0.1066(8) -0.4447(9) 0.3083(8) 0.131(4) Uani 0.50 1 d PDU . .
O5 O 0.0099(6) -0.4477(6) 0.1335(5) 0.097(2) Uani 0.50 1 d PDU . .
O6 O -0.0941(9) -0.4492(5) 0.2714(13) 0.113(4) Uani 0.50 1 d PDU . .
