#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004370
loop_
_publ_author_name
'Wang, S.'
_publ_section_title
;
 Cu₃(bdmap)₄Cl₂(CH₃OH), bdmap =
 1,3-Bis(dimethylamino)-2-propanolato. A Clamp-Shaped Molecule
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              41
_journal_page_last               43
_journal_paper_doi               10.1107/S0108270195009462
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C29 H72 Cl2 Cu3 N8 O5'
_chemical_formula_weight         874.48
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.341(5)
_cell_length_b                   12.451(7)
_cell_length_c                   23.866(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      13
_cell_volume                     4262(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  AMIPRO
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3189
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type
'empirical, \y scan (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1562
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1562
_reflns_number_total             3189
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1030.cif
_cod_data_source_block           cf1030a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4262(2)
_cod_database_code               2004370
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,1/2+z
-x,y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu(1) .55216(9) .23527(10) .61531(5) 2.70(3)
Cu(2) .5000 .33010(10) .7500 2.54(4)
Cl .6455(2) .3695(3) .58140(10) 5.23(10)
O(1) .5081(6) .1151(5) .6604(3) 4.4(2)
O(2) .4868(5) .3292(5) .6698(3) 2.8(2)
O(3) .4300(7) .1858(10) .7473(7) 3.8(4)
N(1) .4814(7) -0.1739(7) .6273(4) 3.6(3)
N(2) .6258(7) .1193(7) .5728(4) 3.5(3)
N(3) .3735(6) .4266(7) .7460(4) 3.5(2)
N(4) .4257(8) .2833(9) .5582(4) 4.4(3)
C(1) .5710(8) .0211(9) .5810(5) 4.0(3)
C(2) .5413(8) .0120(10) .6431(5) 3.8(3)
C(3) .4641(8) -.0691(10) .6521(5) 4.4(4)
C(4) .3998(10) -0.2410(10) .6305(5) 6.8(4)
C(5) .5620(10) -0.2270(10) .6541(5) 7.1(5)
C(6) .6373(9) .1348(10) .5133(5) 5.4(4)
C(7) .7161(8) .1135(10) .5998(5) 5.2(4)
C(8) .3940(9) .3770(10) .5916(5) 4.4(4)
C(9) .3964(9) .3517(9) .6528(5) 3.5(3)
C(10) .3628(9) .4486(9) .6867(5) 4.6(4)
C(11) .2925(8) .3645(10) .7660(5) 5.5(4)
C(12) .3755(9) .5272(10) .7804(5) 5.6(4)
C(13) .4453(10) .3200(10) .5011(5) 7.8(5)
C(14) .3548(10) .1970(10) .5585(5) 6.8(5)
C(15) .3550(10) .114(2) .7342(9) 3.1(5)
H(1) .5173 .0239 .5583 4.7
H(2) .6080 -0.0391 .5715 4.7
H(3) .5938 -0.0073 .6655 4.5
H(4) .4087 -0.0424 .6357 5.4
H(5) .4554 -0.0793 .6911 5.4
H(6) .3800 -0.2464 .6685 8.5
H(7) .3510 -0.2079 .6091 8.5
H(8) .4123 -0.3097 .6159 8.5
H(9) .5492 -0.2346 .6934 8.4
H(10) .5712 -0.2956 .6383 8.4
H(11) .6157 -0.1841 .6494 8.4
H(12) .6682 .0752 .4973 6.2
H(13) .5783 .1445 .4961 6.2
H(14) .6743 .1983 .5065 6.2
H(15) .7078 .1019 .6385 6.2
H(16) .7507 .0562 .5838 6.2
H(17) .7489 .1792 .5939 6.2
H(18) .4339 .4355 .5841 5.3
H(19) .3320 .3939 .5816 5.3
H(20) .3589 .2915 .6603 4.1
H(21) .2985 .4593 .6789 5.5
H(22) .3973 .5097 .6770 5.5
H(23) .2374 .4074 .7617 6.7
H(24) .2860 .3009 .7448 6.7
H(25) .3001 .3474 .8045 6.7
H(26) .3826 .5097 .8190 7.3
H(27) .4256 .5716 .7689 7.3
H(28) .3182 .5651 .7755 7.3
H(29) .4944 .3689 .5014 9.2
H(30) .4632 .2577 .4788 9.2
H(31) .3910 .3496 .4853 9.2
H(32) .2990 .2236 .5413 7.1
H(33) .3768 .1372 .5379 7.1
H(34) .3415 .1766 .5958 7.1
H(35) .3007 .1442 .7490 4.0
H(36) .3522 .1094 .6948 4.0
H(37) .3679 .0466 .7501 4.0
H(38) .4790 .1760 .7730 1.1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl Cu(1) O(1) 161.0(3) yes
Cl Cu(1) O(2) 94.4(2) yes
Cl Cu(1) N(2) 92.2(3) yes
Cl Cu(1) N(4) 93.5(3) yes
O(1) Cu(1) O(2) 86.4(3) yes
O(1) Cu(1) N(4) 105.4(4) yes
Cu(1) N(2) C(1) 104.2(6) yes
Cu(1) N(2) C(6) 116.8(8) yes
Cu(1) N(2) C(7) 105.9(8) yes
O(2) Cu(2) O(3) 85.1(5) yes
O(2) Cu(2) N(3) 83.0(3) yes
O(2) Cu(2) N(3') 97.4(3) yes
O(3) Cu(2) O(3') 58.5(6) yes
O(3) Cu(2) N(3) 94.2(4) yes
Cu(1) O(2) Cu(2) 127.5(4) yes
Cu(1) O(2) C(9) 111.6(6) yes
Cu(2) O(2) C(9) 112.5(6) yes
Cu(2) O(3) C(15) 157.0(10) yes
O(1) Cu(1) N(2) 84.3(3) yes
O(2) Cu(1) N(2) 168.5(4) yes
O(2) Cu(1) N(4) 82.2(3) yes
N(2) Cu(1) N(4) 106.8(4) yes
O(2) Cu(2) O(2') 179.3(4) yes
O(2) Cu(2) O(3') 94.3(5) yes
Cu(2) N(3) C(10) 103.6(7) yes
Cu(2) N(3) C(11) 110.7(6) yes
Cu(2) N(3) C(12) 114.9(8) yes
O(3) Cu(2) N(3') 152.7(4) yes
N(3) Cu(2) N(3') 113.1(5) yes
Cu(1) N(4) C(13) 118.1(8) yes
Cu(1) O(1) C(2) 115.0(6) yes
Cu(1) N(4) C(8) 97.2(7) yes
Cu(1) N(4) C(14) 110.1(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cl 2.289(3) yes
Cu(1) O(2) 1.984(6) yes
Cu(1) N(4) 2.350(10) yes
Cu(2) O(3) 2.060(10) yes
O(1) C(2) 1.430(10) yes
O(3) C(15) 1.43(2) yes
Cu(1) O(1) 1.948(7) yes
Cu(1) N(2) 2.057(9) yes
Cu(2) O(2) 1.924(6) yes
Cu(2) N(3) 2.178(9) yes
O(2) C(9) 1.390(10) yes
O(3) H(38) 0.94 yes
