#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319315.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_4319315
loop_
_publ_author_name
'Partha Sarathi Mukherjee'
'Tapas Kumar Maji'
'Golam Mostafa'
'Joan Ribas'
'Mohamed Salah El Fallah'
'Nirmalendu Ray Chaudhuri'
_publ_section_title
;
 Observation of Dominant Ferromagnetic Interaction in Fumarate-Bridged 1-D
 Polymer of Cu(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              928
_journal_page_last               931
_journal_paper_doi               10.1021/ic000949m
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         '(C4 H8 Cu N2 O4), (H2 O)'
_chemical_formula_structural     '(C4 H8 Cu N2 O4),(H2 O)'
_chemical_formula_sum            'C16 H40 Cu4 N8 O20'
_chemical_formula_weight         918.76
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.955(5)
_cell_length_b                   7.330(3)
_cell_length_c                   8.927(2)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     891.9(5)
_computing_cell_refinement       'SHELXTL PLUS'
_computing_data_collection       'SHELXTL PLUS'
_computing_data_reduction        'SHELXTL PLUS'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Nicolet R3m/v'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            899
_diffrn_reflns_reduction_process
;

 ?

;
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.34
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  .267
_exptl_absorpt_correction_T_min  .222
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       paralleopiped
_exptl_crystal_F_000             468
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    none
_refine_ls_number_parameters     77
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0932P)²+7.1035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                731
_reflns_number_total             853
_reflns_threshold_expression     I>2\\s(I)
_cod_data_source_file            ic000949m.cif
_cod_data_source_block           Catena[(mu-fumarato)-diamine_copper(II)hydrate]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0932P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4319315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu Cu Uani 0.39538(7) 0.00000 0.58067(9) 1.000 0.0284(3)
O1 O Uani 0.3891(4) 0.00000 0.7994(6) 1.000 0.0408(19)
O2 O Uani 0.2279(5) 0.00000 0.7180(6) 1.000 0.052(2)
O3 O Uani 0.4245(4) 0.00000 1.3715(5) 1.000 0.0335(18)
O4 O Uani 0.2621(4) 0.00000 1.2885(6) 1.000 0.0419(19)
N N Uani 0.3812(3) 0.2681(7) 0.5741(5) 1.000 0.0381(16)
C1 C Uani 0.3029(6) 0.00000 0.8232(8) 1.000 0.035(3)
C2 C Uani 0.2920(6) 0.00000 0.9855(8) 1.000 0.039(3)
C3 C Uani 0.3638(6) 0.00000 1.1059(8) 1.000 0.034(2)
C4 C Uani 0.3483(6) 0.00000 1.2658(8) 1.000 0.031(2)
O51W O Uani 0.0424(6) 0.00000 0.7504(10) 0.800 0.060(3)
O52W O Uani 0.017(2) 0.00000 0.906(4) 0.200 0.076(19)
H1N H Uiso 0.4376(9) 0.3193(7) 0.621(4) 1.000 0.0460
H2 H Uiso 0.2285(6) 0.00000 1.0024(8) 1.000 0.0470
H2N H Uiso 0.3341(18) 0.3008(8) 0.622(4) 1.000 0.0460
H3 H Uiso 0.4279(6) 0.00000 1.0913(8) 1.000 0.0410
H3N H Uiso 0.366(3) 0.3049(9) 0.4769(5) 1.000 0.0460
H5A H Uiso 0.06000 0.07310 0.80010 1.000 0.0720
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu N 90.23(13) . . . yes
O1 Cu O3 171.0(2) . . 1_554 yes
O1 Cu O3 95.1(2) . . 2_657 yes
O1 Cu N 90.23(13) . . 4_555 yes
O3 Cu N 90.66(13) 1_554 . . yes
O3 Cu N 95.59(13) 2_657 . . yes
N Cu N 168.73(19) . . 4_555 yes
O3 Cu O3 75.90(19) 1_554 . 2_657 yes
O3 Cu N 90.66(13) 1_554 . 4_555 yes
O3 Cu N 95.59(13) 2_657 . 4_555 yes
Cu O1 C1 114.3(5) . . . yes
Cu O3 C4 113.1(5) 1_556 . . yes
Cu O3 C4 142.8(5) 2_657 . . yes
Cu O3 Cu 104.1(2) 1_556 . 2_657 yes
H5A O51W H5A 98.87 . . 4_555 no
H5A O52W H5A 47.30 . . 4_555 no
Cu N H2N 109.5(8) . . . no
H2N N H3N 110(3) . . . no
Cu N H1N 109.4(7) . . . no
H1N N H3N 109(3) . . . no
Cu N H3N 109.4(6) . . . no
H1N N H2N 109(2) . . . no
O1 C1 O2 123.2(7) . . . yes
O2 C1 C2 119.2(8) . . . yes
O1 C1 C2 117.6(7) . . . yes
C1 C2 C3 125.6(8) . . . no
C2 C3 C4 123.1(8) . . . no
O4 C4 C3 119.6(7) . . . yes
O3 C4 C3 116.4(7) . . . yes
O3 C4 O4 124.0(7) . . . yes
C1 C2 H2 117.2(8) . . . no
C3 C2 H2 117.2(9) . . . no
C4 C3 H3 118.4(8) . . . no
C2 C3 H3 118.5(9) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.973(5) . . yes
Cu N 1.975(5) . . yes
Cu O3 1.994(5) . 1_554 yes
Cu O3 2.458(6) . 2_657 yes
O1 C1 1.266(10) . . yes
O2 C1 1.247(10) . . yes
O3 C4 1.261(9) . . yes
O4 C4 1.262(10) . . yes
O51W H5A 0.7053 . . no
O52W H5A 1.3358 . . no
N H1N 0.89(2) . . no
N H2N 0.89(3) . . no
N H3N 0.890(7) . . no
C1 C2 1.489(10) . . no
C2 C3 1.303(11) . . no
C3 C4 1.489(10) . . no
C2 H2 0.930(12) . . no
C3 H3 0.931(12) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu O2 2.863(7) . . no
Cu O4 2.860(6) . 1_554 no
Cu Cu 3.522(2) . 2_656 no
Cu O2 2.863(7) . . no
Cu Cu 3.522(2) . 3_656 no
Cu O4 2.860(6) . 1_554 no
Cu H3 3.400(8) . 2_657 no
Cu H3 3.400(8) . 2_657 no
Cu H2N 3.63(3) . 6_546 no
Cu H2N 3.63(3) . 7_556 no
O1 C3 3.370(10) . 2_657 no
O1 C3 3.370(10) . 2_657 no
O2 N 3.210(7) . 7_556 no
O2 O51W 2.666(11) . . no
O2 O51W 2.666(11) . . no
O2 Cu 2.863(7) . . no
O2 N 3.210(7) . 6_546 no
O2 Cu 2.863(7) . . no
O3 O3 2.762(7) . 3_658 no
O3 O3 2.762(7) . 2_658 no
O4 Cu 2.860(6) . 1_556 no
O4 Cu 2.860(6) . 1_556 no
O4 N 3.073(7) . 6_547 no
O4 N 3.073(7) . 7_557 no
O51W O2 2.666(11) . . no
O51W N 2.985(9) . 5_445 no
O51W N 2.985(9) . 8_455 no
O51W O2 2.666(11) . . no
O52W O52W 1.84(5) . . no
O52W O52W 1.84(5) . 2_557 no
O1 H3 2.531(10) . 2_657 no
O1 H3 2.545(9) . . no
O1 H3 2.531(10) . 2_657 no
O1 H3 2.545(9) . . no
O2 H5A 2.6554 . 4_555 no
O2 H3N 2.411(18) . 6_546 no
O2 H2N 2.887(19) . 4_555 no
O2 H5A 2.6554 . . no
O2 H2N 2.887(19) . . no
O2 H3N 2.411(18) . 7_556 no
O4 H2 2.496(9) . . no
O4 H2 2.496(9) . . no
O4 H2N 2.24(2) . 6_547 no
O4 H2N 2.24(2) . 7_557 no
O51W H1N 2.12(2) . 5_445 no
O51W H1N 2.12(2) . 8_455 no
O52W H2 2.89(3) . . no
O52W H2 2.89(3) . . no
O52W H5A 1.3358 . 4_555 no
O52W H5A 1.3358 . . no
O52W H1N 2.87(4) . 8_455 no
O52W H1N 2.87(4) . 5_445 no
N O2 3.210(7) . 6_556 no
N O2 3.210(7) . 7_556 no
N O51W 2.985(9) . 5_555 no
N O51W 2.985(9) . 8_555 no
N O4 3.073(7) . 6_557 no
N O4 3.073(7) . 7_557 no
C3 O1 3.370(10) . 2_657 no
C3 O1 3.370(10) . 2_657 no
C1 H2N 2.93(2) . 4_555 no
C1 H2N 2.93(2) . . no
C4 H3N 2.900(8) . 4_556 no
C4 H3N 2.900(8) . 1_556 no
H1N O52W 2.87(4) . 8_555 no
H1N O51W 2.12(2) . 8_555 no
H1N H5A 2.2190 . 8_555 no
H1N O52W 2.87(4) . 5_555 no
H1N O51W 2.12(2) . 5_555 no
H2 O4 2.496(9) . . no
H2 O52W 2.89(3) . . no
H2 O52W 2.89(3) . 4_555 no
H2 O4 2.496(9) . . no
H2N C1 2.93(2) . . no
H2N O2 2.887(19) . . no
H2N O2 2.887(19) . . no
H2N C1 2.93(2) . . no
H2N Cu 3.63(3) . 7_556 no
H2N O4 2.24(2) . 7_557 no
H2N O4 2.24(2) . 6_557 no
H2N Cu 3.63(3) . 6_556 no
H3 Cu 3.400(8) . 2_657 no
H3 O1 2.531(10) . 2_657 no
H3 O1 2.545(9) . . no
H3 Cu 3.400(8) . 2_657 no
H3 O1 2.545(9) . . no
H3 O1 2.531(10) . 2_657 no
H3N O2 2.411(18) . 6_556 no
H3N O2 2.411(18) . 7_556 no
H3N C4 2.900(8) . 1_554 no
H3N C4 2.900(8) . 1_554 no
H5A O2 2.6554 . . no
H5A O52W 1.3358 . . no
H5A O52W 1.3358 . 4_555 no
H5A H1N 2.2190 . 8_455 no
H5A O2 2.6554 . . no
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
_geom_hbond_publ_flag
N H1N O51W 0.89(2) 2.12(2) 2.985(9) 162.7(13) 5_555 yes
N H1N O51W 0.89(2) 2.12(2) 2.985(9) 162.7(13) 8_555 yes
N H2N O4 0.89(3) 2.24(2) 3.073(7) 155.0(12) 6_557 yes
N H2N O4 0.89(3) 2.24(2) 3.073(7) 155.0(12) 7_557 yes
N H3N O2 0.890(7) 2.411(18) 3.210(7) 150(3) 6_556 yes
N H3N O2 0.890(7) 2.411(18) 3.210(7) 150(3) 7_556 yes
C2 H2 O4 0.930(12) 2.496(9) 2.824(9) 100.9(7) . yes
C2 H2 O4 0.930(12) 2.496(9) 2.824(9) 100.9(7) . yes
C3 H3 O1 0.931(12) 2.531(10) 3.370(10) 150.0(7) 2_657 yes
C3 H3 O1 0.931(12) 2.531(10) 3.370(10) 150.0(7) 2_657 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N Cu O1 C1 84.37(13) . . . . no
O3 Cu N H3N 100(3) 2_657 . . . no
O1 Cu N H2N -45(2) . . . . no
O1 Cu N H3N -165(3) . . . . no
O3 Cu N H1N -96(2) 1_554 . . . no
O3 Cu N H2N 144(2) 1_554 . . . no
O3 Cu N H3N 24(3) 1_554 . . . no
O3 Cu N H1N -20(2) 2_657 . . . no
O1 Cu N H1N 75(2) . . . . no
O3 Cu N H2N -140(2) 2_657 . . . no
Cu O1 C1 O2 0.00(3) . . . . no
Cu O1 C1 C2 -180.00(3) . . . . no
O2 C1 C2 C3 -180.00(3) . . . . no
O1 C1 C2 C3 0.00(3) . . . . no
C1 C2 C3 C4 -180.00(3) . . . . no
C2 C3 C4 O4 0.00(3) . . . . no
C2 C3 C4 O3 180.00(3) . . . . no
