#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7217239
loop_
_publ_author_name
'Khullar, Sadhika'
'Mandal, Sanjay'
_publ_section_title
;
 Non-hydrothermal synthesis, structural characterization and
 thermochemistry of water soluble and neutral coordination polymers of
 Zn(II) and Cd(II): precursors for the submicron-sized crystalline ZnO/CdO
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA03928A
_journal_year                    2014
_chemical_formula_moiety         'C34 H30 N6 O8 Zn2'
_chemical_formula_sum            'C34 H30 N6 O8 Zn2'
_chemical_formula_weight         781.38
_chemical_name_common            '[Zn2(bpma)2(adc)2]n'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.284(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7929(7)
_cell_length_b                   13.7425(11)
_cell_length_c                   14.3194(11)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      18.1347
_cell_measurement_theta_min      2.5485
_cell_volume                     1707.6(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker kappa ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9982
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0548
_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/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1551
_reflns_number_total             3013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03928a2.cif
_cod_data_source_block           1
_cod_database_code               7217239
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.81245(7) 0.25304(5) 0.66578(4) 0.0402(3) Uani d . 1
N N1 0.6218(6) 0.1768(4) 0.7039(4) 0.0510(14) Uani d . 1
N N2 0.8541(6) 0.2616(4) 0.8217(3) 0.0550(15) Uani d . 1
N N3 1.0372(5) 0.3092(4) 0.6954(4) 0.0445(13) Uani d . 1
O O1 0.9586(5) 0.0797(3) 0.6797(3) 0.0698(14) Uani d . 1
O O2 0.8453(5) 0.1658(3) 0.5579(3) 0.0532(12) Uani d . 1
O O3 0.6724(5) 0.3592(4) 0.6144(3) 0.0679(14) Uani d . 1
O O4 0.7927(7) 0.4118(5) 0.5048(5) 0.127(3) Uani d . 1
C C1 0.5527(6) 0.4749(4) 0.5142(4) 0.0481(16) Uani d . 1
C C2 0.6873(7) 0.4105(5) 0.5508(5) 0.0455(16) Uani d . 1
C C3 0.9775(7) 0.0268(5) 0.5268(4) 0.0500(17) Uani d . 1
C C4 0.9245(7) 0.0939(5) 0.5939(5) 0.0484(16) Uani d . 1
C C5 1.1126(8) 0.3474(5) 0.6310(5) 0.0601(19) Uani d . 1
H H1 1.0625 0.3516 0.5687 0.072 Uiso calc R 1
C C6 1.2624(8) 0.3813(5) 0.6524(6) 0.071(2) Uani d . 1
H H2 1.3136 0.4059 0.6056 0.086 Uiso calc R 1
C C7 1.3324(9) 0.3772(6) 0.7446(7) 0.076(2) Uani d . 1
H H3 1.4323 0.4004 0.762 0.092 Uiso calc R 1
C C8 1.2547(8) 0.3388(6) 0.8104(6) 0.070(2) Uani d . 1
H H4 1.3012 0.3367 0.8735 0.084 Uiso calc R 1
C C9 1.1079(7) 0.3028(5) 0.7848(5) 0.0491(17) Uani d . 1
C C10 1.0218(7) 0.2527(6) 0.8515(4) 0.0652(19) Uani d . 1
H H5 1.05 0.1844 0.855 0.078 Uiso calc R 1
H H6 1.0502 0.2805 0.9141 0.078 Uiso calc R 1
C C11 0.7995(9) 0.3569(6) 0.8480(5) 0.088(3) Uani d . 1
H H8 0.8129 0.362 0.9157 0.132 Uiso calc R 1
H H9 0.6923 0.3639 0.8222 0.132 Uiso calc R 1
H H7 0.8575 0.4072 0.8232 0.132 Uiso calc R 1
C C12 0.7691(9) 0.1803(7) 0.8566(5) 0.095(3) Uani d . 1
H H11 0.75 0.1953 0.9199 0.113 Uiso calc R 1
H H10 0.8321 0.122 0.8604 0.113 Uiso calc R 1
C C13 0.6195(8) 0.1611(5) 0.7942(5) 0.0611(19) Uani d . 1
C C14 0.4912(11) 0.1214(6) 0.8252(7) 0.084(3) Uani d . 1
H H12 0.4925 0.1094 0.8892 0.101 Uiso calc R 1
C C15 0.3663(11) 0.1007(6) 0.7624(8) 0.087(3) Uani d . 1
H H13 0.2794 0.0755 0.7831 0.104 Uiso calc R 1
C C16 0.3646(9) 0.1159(6) 0.6695(7) 0.085(3) Uani d . 1
H H14 0.2786 0.1007 0.6251 0.102 Uiso calc R 1
C C17 0.4953(9) 0.1547(6) 0.6430(5) 0.079(2) Uani d . 1
H H15 0.4954 0.1663 0.579 0.094 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
O3 Zn1 O2 . 108.22(18)
O3 Zn1 N3 . 108.3(2)
O2 Zn1 N3 . 97.30(18)
O3 Zn1 N1 . 89.4(2)
O2 Zn1 N1 . 96.91(19)
N3 Zn1 N1 . 152.4(2)
O3 Zn1 N2 . 109.2(2)
O2 Zn1 N2 . 141.9(2)
N3 Zn1 N2 . 77.22(19)
N1 Zn1 N2 . 77.0(2)
C13 N1 C17 . 117.6(6)
C13 N1 Zn1 . 118.2(5)
C17 N1 Zn1 . 123.7(5)
C11 N2 C10 . 110.8(6)
C11 N2 C12 . 112.6(6)
C10 N2 C12 . 112.1(6)
C11 N2 Zn1 . 107.5(4)
C10 N2 Zn1 . 106.5(3)
C12 N2 Zn1 . 107.0(4)
C5 N3 C9 . 119.1(6)
C5 N3 Zn1 . 124.3(4)
C9 N3 Zn1 . 116.6(4)
C4 O2 Zn1 . 106.8(4)
C2 O3 Zn1 . 126.2(4)
C1 C1 C2 3_666 179.8(10)
O3 C2 O4 . 128.0(6)
O3 C2 C1 . 116.3(6)
O4 C2 C1 . 115.3(6)
C3 C3 C4 3_756 179.0(10)
O1 C4 O2 . 123.9(6)
O1 C4 C3 . 120.2(6)
O2 C4 C3 . 115.9(6)
N3 C5 C6 . 122.8(6)
N3 C5 H1 . 118.6
C6 C5 H1 . 118.6
C7 C6 C5 . 117.8(7)
C7 C6 H2 . 121.1
C5 C6 H2 . 121.1
C8 C7 C6 . 119.3(7)
C8 C7 H3 . 120.4
C6 C7 H3 . 120.4
C7 C8 C9 . 120.6(7)
C7 C8 H4 . 119.7
C9 C8 H4 . 119.7
N3 C9 C8 . 120.3(7)
N3 C9 C10 . 116.3(5)
C8 C9 C10 . 123.4(6)
N2 C10 C9 . 111.5(5)
N2 C10 H5 . 109.3
C9 C10 H5 . 109.3
N2 C10 H6 . 109.3
C9 C10 H6 . 109.3
H5 C10 H6 . 108.0
N2 C11 H8 . 109.5
N2 C11 H9 . 109.5
H8 C11 H9 . 109.5
N2 C11 H7 . 109.5
H8 C11 H7 . 109.5
H9 C11 H7 . 109.5
N2 C12 C13 . 112.1(6)
N2 C12 H11 . 109.2
C13 C12 H11 . 109.2
N2 C12 H10 . 109.2
C13 C12 H10 . 109.2
H11 C12 H10 . 107.9
N1 C13 C14 . 121.4(7)
N1 C13 C12 . 114.1(6)
C14 C13 C12 . 124.2(7)
C15 C14 C13 . 119.4(8)
C15 C14 H12 . 120.3
C13 C14 H12 . 120.3
C14 C15 C16 . 120.7(9)
C14 C15 H13 . 119.6
C16 C15 H13 . 119.6
C15 C16 C17 . 117.2(8)
C15 C16 H14 . 121.4
C17 C16 H14 . 121.4
N1 C17 C16 . 123.6(7)
N1 C17 H15 . 118.2
C16 C17 H15 . 118.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O3 . 1.973(4)
Zn1 O2 . 2.012(4)
Zn1 N3 . 2.100(5)
Zn1 N1 . 2.122(5)
Zn1 N2 . 2.206(5)
N1 C13 . 1.314(7)
N1 C17 . 1.333(8)
N2 C11 . 1.465(8)
N2 C10 . 1.473(7)
N2 C12 . 1.476(9)
N3 C5 . 1.328(7)
N3 C9 . 1.332(7)
O1 C4 . 1.232(7)
O2 C4 . 1.270(7)
O3 C2 . 1.176(7)
O4 C2 . 1.221(7)
C1 C1 3_666 1.174(11)
C1 C2 . 1.502(8)
C3 C3 3_756 1.176(11)
C3 C4 . 1.461(8)
C5 C6 . 1.384(9)
C5 H1 . 0.93
C6 C7 . 1.364(10)
C6 H2 . 0.93
C7 C8 . 1.358(9)
C7 H3 . 0.93
C8 C9 . 1.376(9)
C8 H4 . 0.93
C9 C10 . 1.481(9)
C10 H5 . 0.97
C10 H6 . 0.97
C11 H8 . 0.96
C11 H9 . 0.96
C11 H7 . 0.96
C12 C13 . 1.490(10)
C12 H11 . 0.97
C12 H10 . 0.97
C13 C14 . 1.389(9)
C14 C15 . 1.333(11)
C14 H12 . 0.93
C15 C16 . 1.344(10)
C15 H13 . 0.93
C16 C17 . 1.375(9)
C16 H14 . 0.93
C17 H15 . 0.93
