#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/97/2019702.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_2019702
loop_
_publ_author_name
'Stoeckli-Evans, Helen'
'Sereda, Olha'
'Neels, Antonia'
'Oguey, Sebastien'
'Ionescu, Catherine'
'Jacquier, Yvan'
_publ_section_title
;
 In situ single-crystal to single-crystal (SCSC) transformation of
 the one-dimensional polymer
 catena-poly[[diaqua(sulfato)copper(II)]-μ₂-glycine] into the
 two-dimensional polymer poly[μ₂-glycine-μ₄-sulfato-copper(II)]
;
_journal_coeditor_code           SK3562
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1057
_journal_page_last               1063
_journal_paper_doi               10.1107/S2053229614021123
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (S O4) (C2 H5 N O2)]'
_chemical_formula_moiety         'C2 H5 Cu N O6 S'
_chemical_formula_sum            'C2 H5 Cu N O6 S'
_chemical_formula_weight         234.67
_chemical_name_systematic
Poly[(μ₂-glycine-κ²O:O')(μ₄-sulfato-κ⁴O:O':O'':O'')copper(II)],
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 107.729(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8131(8)
_cell_length_b                   7.7870(10)
_cell_length_c                   7.9262(11)
_cell_measurement_reflns_used    2571
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.61
_cell_volume                     282.96(7)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3296
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.645
_diffrn_reflns_theta_min         2.616
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS in PLATON; Spek, 2009)
;
_exptl_crystal_colour            'very pale blue'
_exptl_crystal_density_diffrn    2.754
_exptl_crystal_description       prism
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1065
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                862
_reflns_number_total             1065
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3562sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019701--2019702.cif.'
_cod_database_code               2019702
_cod_database_fobs_code          2019702
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cu Cu1 -0.0044(16) 0.7841(9) 0.4855(3) 0.0239(6) Uani d 1
S S1 0.3739(11) 0.5278(11) 0.3240(6) 0.0240(12) Uani d 1
O O1 0.256(5) 0.680(3) 0.699(3) 0.032(5) Uani d 1
O O2 0.274(5) 0.388(3) 0.727(3) 0.035(6) Uani d 1
O O11 0.199(6) 0.693(3) 0.329(3) 0.031(5) Uani d 1
O O14 0.660(3) 0.533(3) 0.4498(16) 0.028(3) Uani d 1
O O12 0.377(4) 0.516(4) 0.1411(19) 0.030(5) Uani d 1
O O13 0.208(5) 0.379(3) 0.358(3) 0.032(5) Uani d 1
N N1 0.779(6) 0.396(2) 0.980(3) 0.035(5) Uani d 1
H H1N 0.6478 0.3636 1.0364 0.052 Uiso calc 1
H H2N 0.9566 0.4117 1.0616 0.052 Uiso calc 1
H H3N 0.7916 0.3123 0.9027 0.052 Uiso calc 1
C C1 0.385(4) 0.535(5) 0.762(2) 0.023(4) Uani d 1
C C2 0.682(7) 0.557(4) 0.883(3) 0.027(6) Uani d 1
H H2A 0.8155 0.5887 0.8149 0.032 Uiso calc 1
H H2B 0.6843 0.6513 0.9680 0.032 Uiso calc 1
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O11 Cu1 O13 . 2_556 179.0(14)
O11 Cu1 O1 . . 95.1(10)
O13 Cu1 O1 2_556 . 85.5(10)
O11 Cu1 O2 . 2_556 86.0(10)
O13 Cu1 O2 2_556 2_556 93.4(10)
O1 Cu1 O2 . 2_556 178.7(13)
O14 S1 O12 . . 113.4(9)
O14 S1 O13 . . 110.6(13)
O12 S1 O13 . . 107.7(14)
O14 S1 O11 . . 112.0(15)
O12 S1 O11 . . 104.3(13)
O13 S1 O11 . . 108.6(8)
C1 O1 Cu1 . . 142.7(17)
C1 O2 Cu1 . 2_546 133.7(16)
S1 O11 Cu1 . . 134.9(13)
S1 O13 Cu1 . 2_546 145.3(16)
C2 N1 H1N . . 109.5
C2 N1 H2N . . 109.5
H1N N1 H2N . . 109.5
C2 N1 H3N . . 109.5
H1N N1 H3N . . 109.5
H2N N1 H3N . . 109.5
O2 C1 O1 . . 125.4(18)
O2 C1 C2 . . 121(3)
O1 C1 C2 . . 114(3)
N1 C2 C1 . . 109(3)
N1 C2 H2A . . 109.8
C1 C2 H2A . . 109.8
N1 C2 H2B . . 109.8
C1 C2 H2B . . 109.9
H2A C2 H2B . . 108.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.95(2) y
Cu1 O2 2_556 1.97(2) y
Cu1 O11 . 1.93(2) y
Cu1 O13 2_556 1.94(2) y
Cu1 O14 1_455 2.50(2) y
Cu1 O14 2_656 2.50(2) y
O2 Cu1 2_546 1.97(2) ?
O13 Cu1 2_546 1.94(2) ?
S1 O14 . 1.432(13) ?
S1 O12 . 1.457(15) ?
S1 O13 . 1.48(2) ?
S1 O11 . 1.55(2) ?
O1 C1 . 1.31(4) ?
O2 C1 . 1.25(4) ?
N1 C2 . 1.48(3) ?
N1 H1N . 0.9100 ?
N1 H2N . 0.9100 ?
N1 H3N . 0.9100 ?
C1 C2 . 1.47(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N O1 2_647 0.91 2.47 3.10(3) 127
N1 H1N O12 1_556 0.91 2.11 2.78(3) 130
N1 H2N O12 1_656 0.91 2.09 2.92(3) 152
N1 H2N O13 1_656 0.91 2.31 3.08(3) 143
N1 H3N O11 2_646 0.91 2.07 2.94(3) 161
N1 H3N O12 2_646 0.91 2.44 3.13(3) 133
C2 H2A O1 1_655 0.99 2.65 3.62(4) 168
C2 H2A O13 2_656 0.99 2.63 3.29(4) 124
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O14 S1 O11 Cu1 . . -76(2)
O12 S1 O11 Cu1 . . 161(2)
O13 S1 O11 Cu1 . . 46(2)
O14 S1 O13 Cu1 . 2_546 73(3)
O12 S1 O13 Cu1 . 2_546 -163(2)
O11 S1 O13 Cu1 . 2_546 -51(3)
Cu1 O2 C1 O1 2_546 . 35(3)
Cu1 O2 C1 C2 2_546 . -146(2)
Cu1 O1 C1 O2 . . -38(4)
Cu1 O1 C1 C2 . . 142(3)
O2 C1 C2 N1 . . -14(3)
O1 C1 C2 N1 . . 166(2)
