#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100150.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_1100150
loop_
_publ_author_name
'Carballo, Rosa'
'Covelo, Berta'
'Vazquez-Lopez, Ezequiel M.'
'Garcia-Martinez, Emilia'
_publ_section_title
;
 Unexpected formation and crystal structures of the mixed ligand
 complexes [Cu(OAc)(bipy)2]Cl.4H2O.1/2MeOH and [Co(OH2)2(phen)2](AcO)2.
 6H2O
;
_journal_name_full               'Z. Anorg. Allg. Chem.'
_journal_page_first              244
_journal_page_last               248
_journal_paper_doi               10.1002/zaac.200390039
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'C22.5 H29 Cl Cu N4 O6.5'
_chemical_formula_weight         558.49
_chemical_name_systematic
;
 (Acetato-O)-bis(2,2'-bipyridine-N,N')copper(II) chloride
 tetrahydrate methanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.512(2)
_cell_angle_beta                 104.786(2)
_cell_angle_gamma                92.260(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8328(8)
_cell_length_b                   10.5365(10)
_cell_length_c                   14.4604(14)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1289.5(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7881
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .17
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                3912
_reflns_number_total             5513
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22.50 H29 Cl Cu N4 O6.50'
_cod_database_code               1100150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 0.97199(6) 0.51543(4) 0.25564(3) 0.04067(18) Uani 1 1 d . . .
N1 N 0.9850(4) 0.3746(3) 0.1513(2) 0.0437(7) Uani 1 1 d . . .
N2 N 0.8033(4) 0.5710(3) 0.1282(2) 0.0445(8) Uani 1 1 d . . .
C1 C 1.0791(5) 0.2778(4) 0.1673(3) 0.0518(10) Uani 1 1 d . . .
H1 H 1.1355 0.2715 0.2302 0.062 Uiso 1 1 calc R . .
C2 C 1.0953(6) 0.1883(4) 0.0949(4) 0.0614(12) Uani 1 1 d . . .
H2 H 1.1620 0.1228 0.1083 0.074 Uiso 1 1 calc R . .
C3 C 1.0116(6) 0.1969(4) 0.0021(4) 0.0607(12) Uani 1 1 d . . .
H3 H 1.0206 0.1371 -0.0483 0.073 Uiso 1 1 calc R . .
C4 C 0.9146(6) 0.2947(4) -0.0153(3) 0.0533(10) Uani 1 1 d . . .
H4 H 0.8572 0.3015 -0.0779 0.064 Uiso 1 1 calc R . .
C5 C 0.9020(5) 0.3830(4) 0.0600(3) 0.0411(8) Uani 1 1 d . . .
C6 C 0.8007(5) 0.4912(4) 0.0475(3) 0.0427(9) Uani 1 1 d . . .
C7 C 0.7068(6) 0.5132(5) -0.0412(3) 0.0577(11) Uani 1 1 d . . .
H7 H 0.7068 0.4592 -0.0967 0.069 Uiso 1 1 calc R . .
C8 C 0.6141(6) 0.6146(6) -0.0466(4) 0.0719(14) Uani 1 1 d . . .
H8 H 0.5507 0.6299 -0.1057 0.086 Uiso 1 1 calc R . .
C9 C 0.6158(6) 0.6948(5) 0.0375(4) 0.0676(14) Uani 1 1 d . . .
H9 H 0.5521 0.7631 0.0358 0.081 Uiso 1 1 calc R . .
C10 C 0.7139(5) 0.6702(4) 0.1227(4) 0.0547(11) Uani 1 1 d . . .
H10 H 0.7180 0.7248 0.1787 0.066 Uiso 1 1 calc R . .
N3 N 0.9647(4) 0.6378(3) 0.3707(2) 0.0441(8) Uani 1 1 d . . .
N4 N 0.8150(4) 0.4155(3) 0.3049(2) 0.0416(7) Uani 1 1 d . . .
C11 C 1.0503(6) 0.7510(4) 0.3998(4) 0.0594(12) Uani 1 1 d . . .
H11 H 1.1119 0.7794 0.3618 0.071 Uiso 1 1 calc R . .
C12 C 1.0488(7) 0.8250(4) 0.4836(4) 0.0713(15) Uani 1 1 d . . .
H12 H 1.1080 0.9030 0.5018 0.086 Uiso 1 1 calc R . .
C13 C 0.9591(7) 0.7831(5) 0.5405(4) 0.0687(14) Uani 1 1 d . . .
H13 H 0.9592 0.8316 0.5984 0.082 Uiso 1 1 calc R . .
C14 C 0.8678(6) 0.6672(4) 0.5109(3) 0.0584(12) Uani 1 1 d . . .
H14 H 0.8042 0.6382 0.5475 0.070 Uiso 1 1 calc R . .
C15 C 0.8749(5) 0.5969(4) 0.4256(3) 0.0417(9) Uani 1 1 d . . .
C16 C 0.7876(5) 0.4732(4) 0.3871(3) 0.0422(9) Uani 1 1 d . . .
C17 C 0.6784(6) 0.4182(5) 0.4271(3) 0.0563(11) Uani 1 1 d . . .
H17 H 0.6619 0.4580 0.4841 0.068 Uiso 1 1 calc R . .
C18 C 0.5937(6) 0.3049(5) 0.3829(4) 0.0661(13) Uani 1 1 d . . .
H18 H 0.5190 0.2679 0.4088 0.079 Uiso 1 1 calc R . .
C19 C 0.6234(6) 0.2486(5) 0.2996(4) 0.0651(13) Uani 1 1 d . . .
H19 H 0.5692 0.1717 0.2685 0.078 Uiso 1 1 calc R . .
C20 C 0.7335(5) 0.3058(4) 0.2620(3) 0.0524(10) Uani 1 1 d . . .
H20 H 0.7514 0.2669 0.2051 0.063 Uiso 1 1 calc R . .
O1 O 1.1598(3) 0.6092(3) 0.2398(2) 0.0541(7) Uani 1 1 d . . .
O2 O 1.2801(4) 0.4855(3) 0.3440(2) 0.0656(9) Uani 1 1 d . . .
C21 C 1.2826(5) 0.5727(4) 0.2952(3) 0.0491(10) Uani 1 1 d . . .
C22 C 1.4349(6) 0.6474(6) 0.3003(5) 0.0818(17) Uani 1 1 d . . .
H22A H 1.4147 0.7123 0.2580 0.123 Uiso 1 1 calc R . .
H22B H 1.5065 0.5904 0.2809 0.123 Uiso 1 1 calc R . .
H22C H 1.4803 0.6870 0.3653 0.123 Uiso 1 1 calc R . .
Cl Cl 1.41041(18) 0.94836(16) 0.14508(11) 0.0850(4) Uani 1 1 d . . .
O3 O 0.6923(5) 0.9061(4) 0.3277(3) 0.0981(13) Uani 1 1 d . . .
O4 O 1.9181(6) 0.9976(5) 0.2423(4) 0.1106(16) Uani 1 1 d . . .
O5 O 0.6973(5) 0.0694(4) 0.0846(3) 0.0960(13) Uani 1 1 d . . .
O6 O 0.2396(8) 0.0172(8) 0.3040(5) 0.172(3) Uani 1 1 d . . .
C71 C 0.5000 0.0000 0.5000 0.124(4) Uani 1 2 d S . .
O7 O 0.3776(12) 0.0771(13) 0.4936(8) 0.128(4) Uani 0.50 1 d P . .
H70 H 0.3271 0.0730 0.4371 0.192 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu N3 92.28(13) . . ?
O1 Cu N1 90.88(13) . . ?
N3 Cu N1 172.56(13) . . ?
O1 Cu N4 165.63(12) . . ?
N3 Cu N4 80.36(13) . . ?
N1 Cu N4 95.07(13) . . ?
O1 Cu N2 97.05(12) . . ?
N3 Cu N2 108.17(13) . . ?
N1 Cu N2 78.08(13) . . ?
N4 Cu N2 96.97(13) . . ?
O1 Cu O2 52.56(11) . . ?
N3 Cu O2 88.50(12) . . ?
N1 Cu O2 88.08(12) . . ?
N4 Cu O2 114.49(12) . . ?
N2 Cu O2 146.70(11) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Cu 123.3(3) . . ?
C5 N1 Cu 118.0(3) . . ?
C10 N2 C6 119.9(4) . . ?
C10 N2 Cu 128.7(3) . . ?
C6 N2 Cu 111.4(3) . . ?
N1 C1 C2 122.7(4) . . ?
C1 C2 C3 118.8(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.5(4) . . ?
N2 C6 C7 120.3(4) . . ?
N2 C6 C5 116.5(3) . . ?
C7 C6 C5 123.3(4) . . ?
C8 C7 C6 119.8(5) . . ?
C7 C8 C9 119.3(5) . . ?
C10 C9 C8 118.3(4) . . ?
N2 C10 C9 122.4(5) . . ?
C15 N3 C11 119.1(4) . . ?
C15 N3 Cu 115.7(3) . . ?
C11 N3 Cu 125.0(3) . . ?
C20 N4 C16 119.1(4) . . ?
C20 N4 Cu 126.6(3) . . ?
C16 N4 Cu 114.2(3) . . ?
N3 C11 C12 121.8(5) . . ?
C11 C12 C13 119.5(5) . . ?
C12 C13 C14 119.6(5) . . ?
C15 C14 C13 118.1(5) . . ?
N3 C15 C14 122.0(4) . . ?
N3 C15 C16 114.3(3) . . ?
C14 C15 C16 123.7(4) . . ?
N4 C16 C17 120.6(4) . . ?
N4 C16 C15 115.3(3) . . ?
C17 C16 C15 124.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 117.8(4) . . ?
C18 C19 C20 120.1(5) . . ?
N4 C20 C19 121.9(4) . . ?
C21 O1 Cu 109.5(3) . . ?
C21 O2 Cu 74.4(3) . . ?
O2 C21 O1 123.3(4) . . ?
O2 C21 C22 120.9(4) . . ?
O1 C21 C22 115.8(4) . . ?
O6 Cl O5 135.79(17) 1_665 1_665 ?
O6 Cl O5 132.82(16) 1_665 2_765 ?
O5 Cl O5 74.33(12) 1_665 2_765 ?
O6 Cl O3 82.24(16) 1_665 1_655 ?
O5 Cl O3 79.93(12) 1_665 1_655 ?
O5 Cl O3 144.89(13) 2_765 1_655 ?
O4 O3 O7 140.3(3) 1_455 2_666 ?
O6 O4 O5 134.9(3) 1_765 1_665 ?
O7 C71 O7 179.999(4) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.974(3) . ?
Cu N3 2.002(3) . ?
Cu N1 2.021(3) . ?
Cu N4 2.024(3) . ?
Cu N2 2.207(3) . ?
Cu O2 2.742(4) . ?
N1 C1 1.344(5) . ?
N1 C5 1.351(5) . ?
N2 C10 1.332(5) . ?
N2 C6 1.353(5) . ?
C1 C2 1.367(6) . ?
C2 C3 1.371(7) . ?
C3 C4 1.371(7) . ?
C4 C5 1.379(6) . ?
C5 C6 1.476(6) . ?
C6 C7 1.388(6) . ?
C7 C8 1.368(7) . ?
C8 C9 1.396(8) . ?
C9 C10 1.371(7) . ?
N3 C15 1.347(5) . ?
N3 C11 1.350(6) . ?
N4 C20 1.335(5) . ?
N4 C16 1.355(5) . ?
C11 C12 1.368(7) . ?
C12 C13 1.374(8) . ?
C13 C14 1.397(7) . ?
C14 C15 1.382(6) . ?
C15 C16 1.463(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.381(7) . ?
C18 C19 1.372(7) . ?
C19 C20 1.380(7) . ?
O1 C21 1.276(5) . ?
O2 C21 1.222(5) . ?
C21 C22 1.513(6) . ?
Cl O6 3.092(7) 1_665 ?
Cl O5 3.153(5) 1_665 ?
Cl O5 3.194(5) 2_765 ?
Cl O3 3.220(5) 1_655 ?
O3 O4 2.794(7) 1_455 ?
O3 O7 2.795(11) 2_666 ?
O4 O6 2.742(8) 1_765 ?
O4 O5 2.796(7) 1_665 ?
C71 O7 1.368(10) 2_656 ?
C71 O7 1.368(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H70 O6 0.82 1.90 2.691(12) 162.9 .
C4 H4 O1 0.93 2.59 3.421(5) 148.7 2_765
C11 H11 O1 0.93 2.50 2.999(6) 114.1 .
C14 H14 O2 0.93 2.39 3.271(6) 158.7 2_766
C17 H17 O2 0.93 2.41 3.273(6) 155.2 2_766
C20 H20 O5 0.93 2.50 3.310(6) 145.1 .
