One-dimensional copper(II) coordination polymers based on 1,3-bis(pyridin-4-yl)propane and diimine ligands
Bhat, Satish Shantaram; Shivalingegowda, Naveen; Revankar, Vidyanand Krishna; Kawade, Vitthal Ajinath; Butcher, Ray J.; Lokanath, Neratur Krishnappagowda; Acta Crystallographica Section C 75 (2019) 496–503; doi:10.1107/S2053229619004042

data_2021562
_publ_section_title
;
 One-dimensional copper(II) coordination polymers based on
 1,3-bis(pyridin-4-yl)propane and diimine ligands
;
_journal_coeditor_code           SK3718
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              496
_journal_page_last               503
_journal_paper_doi               10.1107/S2053229619004042
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cu (N O3) (C10 H8 N2) (C13 H14 N2) (H2 O)] N O3'
_chemical_formula_moiety         'C23 H24 Cu N5 O4 +, N O3 -'
_chemical_formula_sum            'C23 H24 Cu N6 O7'
_chemical_formula_weight         560.03
_chemical_name_systematic
;<i>catena</i>-Poly[[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k<i>O</i>)copper(II)]-\m-1,3-bis(pyridin-4-yl)propane-\k^2^<i>N</i>:<i>N</i>']
nitrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.457(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7821(13)
_cell_length_b                   16.2877(14)
_cell_length_c                   19.1051(15)
_cell_measurement_reflns_used    6676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      3.26
_cell_measurement_theta_min      64.99
_cell_volume                     4755.5(7)
_computing_cell_refinement
;
APEX3 (Bruker, 2010)
;
_computing_data_collection
;
APEX3 (Bruker, 2010)
;
_computing_data_reduction
;
APEX3 (Bruker, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34083
_diffrn_reflns_theta_full        64.993
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         3.259
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.7373
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0525
_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^)+(0.1020P)^2^+1.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                6676
_reflns_number_total             7847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3718sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2021562--2021563.cif.'
_cod_database_code               2021562
_cod_database_fobs_code          2021562
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.737
_shelx_hkl_checksum              61734
_shelx_res_checksum              78213