<i>In situ</i> single-crystal to single-crystal (SCSC) transformation of the one-dimensional polymer <i>catena</i>-poly[[diaqua(sulfato)copper(II)]-μ~2~-glycine] into the two-dimensional polymer poly[μ~2~-glycine-μ~4~-sulfato-copper(II)]
Stoeckli-Evans, Helen; Sereda, Olha; Neels, Antonia; Oguey, Sebastien; Ionescu, Catherine; Jacquier, Yvan; Acta Crystallographica Section C 70 (2014) 1057–1063; doi:10.1107/S2053229614021123

data_2019702
_publ_section_title
;
 <i>In situ</i> single-crystal to single-crystal (SCSC) transformation of
 the one-dimensional polymer
 <i>catena</i>-poly[[diaqua(sulfato)copper(II)]-\m~2~-glycine] into the
 two-dimensional polymer poly[\m~2~-glycine-\m~4~-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[(\m~2~-glycine-\k^2^<i>O</i>:<i>O</i>')(\m~4~-sulfato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'')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
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_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 <i>et al.</i>,  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       '\f + \w 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/[\s^2^(Fo^2^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
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_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019701--2019702.cif.'
_cod_database_code               2019702
_cod_database_fobs_code          2019702
_shelx_hkl_checksum              66462
_shelx_res_checksum              79007
_shelxl_version_number           2014/6