<i>catena</i>-Poly[diaquabis(nicotinamide-<i>N</i>^1^)copper(II)-μ-sulfato-<i>O</i>:<i>O</i>']
Kozlevčar, Bojan; Leban, Ivan; Sieler, Joachim; Šegedin, Primož; Acta Crystallographica Section C 54 (1998) 39–41; doi:10.1107/S0108270197012547

data_2006945
_publ_section_title
<i>catena</i>-Poly[diaquabis(nicotinamide-<i>N</i>^1^)copper(II)-\m-sulfato-<i>O</i>:<i>O</i>']
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              39
_journal_page_last               41
_journal_paper_doi               10.1107/S0108270197012547
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(SO4)(C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_sum            'C12 H16 Cu N4 O8 S'
_chemical_formula_weight         439.89
_chemical_name_systematic
;
catena-poly[bis(nicotinamide-N^1^)diaquacopper(II)-\m-sulfato-O:O']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.019(2)
_cell_length_b                   6.844(2)
_cell_length_c                   21.424(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1612.1(6)
_computing_cell_refinement       'CAD-4 diffractometer software'
_computing_data_collection       'CAD-4 diffractometer software'
_computing_data_reduction
;
NRCVAX (Gabe, Le Page, Charland, Lee & White (1989)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable \q/2\q scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      1.80(5)
_exptl_crystal_density_method    'flotation in CCl~4~/bromoform'
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.925
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.1043P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2170
_reflns_number_total             3178
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            na1322.cif
_cod_data_source_block           v37
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1043P)^2^] ' 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^)+(0.1043P)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006945