A monoclinic polymorph of <i>catena</i>-poly[[[diaqua(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)copper(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
Hong-Zhen Xie; Wei-Juan Pan; Acta Crystallographica Section E 63 (2007) m544–m546; doi:10.1107/S160053680700205X

data_2212285
_publ_section_title
;A monoclinic polymorph of
 <i>catena</i>-poly[[[diaqua(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)copper(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           LH2283
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m544
_journal_page_last               m546
_journal_paper_doi               10.1107/S160053680700205X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (S O4) (C6 H6 N2 O) (H2 O)2], H2 O'
_chemical_formula_moiety         'C6 H10 Cu N2 O7 S, H2 O'
_chemical_formula_sum            'C6 H12 Cu N2 O8 S'
_chemical_formula_weight         335.78
_chemical_name_systematic
;
catena-poly[[[diaqua(pyridine-2-carboxamide-\k^2^N^1^,O)copper(II)]-\m-
sulfato-\k^2^O:O'] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.635(3)
_cell_length_b                   6.8276(14)
_cell_length_c                   13.414(3)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     1133.5(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10304
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.8198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2284
_reflns_number_total             2559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2283.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212285
_cod_database_fobs_code          2212285