Poly[[aquabis[μ~2~-6-(pyridine-3-carboxamido)naphthalene-2-carboxylato]copper(II)] dihydrate]
Song, Yun-Sung; Lee, Soon W.; Acta Crystallographica Section E 68 (2012) m1422–; doi:10.1107/S1600536812044157

data_2236057
_publ_section_title
;
 Poly[[aquabis[\m~2~-6-(pyridine-3-carboxamido)naphthalene-2-carboxylato]copper(II)]
 dihydrate]
;
_journal_coeditor_code           AA2070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1422
_journal_paper_doi               10.1107/S1600536812044157
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C17 H11 N2 O3)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C34 H24 Cu N4 O7, 2(H2 O)'
_chemical_formula_sum            'C34 H28 Cu N4 O9'
_chemical_formula_weight         700.14
_chemical_name_systematic
;
Poly[[aquabis[\m~2~-6-(pyridine-3-carboxamido)naphthalene-2-
carboxylato]copper(II)] dihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.728(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.6255(8)
_cell_length_b                   6.8582(2)
_cell_length_c                   14.8264(4)
_cell_measurement_reflns_used    3663
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.76
_cell_volume                     3002.14(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24367
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.8703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+3.3539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2462
_reflns_number_total             3705
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236057
_cod_database_fobs_code          2236057