<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_2019701
_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) (H2 O)2]'
_chemical_formula_moiety         'C2 H9 Cu N O8 S'
_chemical_formula_sum            'C2 H9 Cu N O8 S'
_chemical_formula_weight         270.70
_chemical_name_systematic
<i>catena</i>-Poly[diaqua(sulfato-\k<i>O</i>)copper(II)]-\m~2~-glycine-\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.855(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6347(8)
_cell_length_b                   12.3140(9)
_cell_length_c                   8.3675(8)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.43
_cell_volume                     786.57(13)
_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
;
SHELXL2014/6 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5320
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.618
_diffrn_reflns_theta_min         2.668
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS in PLATON; Spek, 2009)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.332
_refine_ls_extinction_coef       0.0046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014/6 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1352
_reflns_number_total             1481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3562sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2019701--2019702.cif.'
_cod_database_code               2019701
_cod_database_fobs_code          2019701
_shelx_hkl_checksum              29491
_shelx_res_checksum              87441
_shelxl_version_number           2014/6