#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112619.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_7112619
loop_
_publ_author_name
'Xin Ming Wang'
'Rui Qing Fan'
'Liang Sheng Qiang'
'Wei Qi Li'
'Ping Wang'
'Hui Jie Zhang'
'Yu Lin Yang'
_publ_section_title
;
 Tunable luminescence from rare 2D Ga(III)/In(III) coordination polymers
 coexisting with three different conjugated system aromatic ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              5023
_journal_paper_doi               10.1039/C3CC48867E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C30 H19 Ga N2 O6.5'
_chemical_formula_weight         581.19
_chemical_name_systematic
; 
 ? 
;
_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                 110.129(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3073(13)
_cell_length_b                   10.8593(4)
_cell_length_c                   25.026(2)
_cell_measurement_reflns_used    11515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.99
_cell_volume                     5181.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_method       'phi and omega 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.038
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0844
_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/[σ²(Fo²)+(0.1536P)²+26.9562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2698
_reflns_number_gt                4138
_reflns_number_total             5989
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7112272
_cod_data_source_file            c3cc48867e2.cif
_cod_data_source_block           w
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C30 H19 Ga N2 O6.50'
_cod_database_code               7112619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.14770(3) 0.12510(5) 0.13681(2) 0.0257(3) Uani 1 1 d .
O1 O 0.1996(4) -0.0516(6) 0.1747(3) 0.0814(19) Uani 1 1 d .
O2 O 0.0880(4) -0.0589(7) 0.1257(3) 0.0833(19) Uani 1 1 d .
O3 O 0.1918(5) 0.2049(7) 0.2204(3) 0.092(2) Uani 1 1 d .
O4 O 0.0930(5) 0.1242(10) 0.2169(4) 0.125(4) Uani 1 1 d .
O5 O 0.1341(4) 0.3214(7) 0.1045(3) 0.0780(18) Uani 1 1 d .
O6 O 0.0390(4) 0.2045(6) 0.0797(3) 0.0822(19) Uani 1 1 d .
N1 N 0.2576(4) 0.1674(7) 0.1336(3) 0.0670(19) Uani 1 1 d .
N2 N 0.1508(4) 0.0665(8) 0.0489(3) 0.071(2) Uani 1 1 d .
C1 C 0.2018(5) -0.3197(8) 0.1731(4) 0.064(2) Uani 1 1 d .
C2 C 0.1448(5) -0.2440(7) 0.1665(4) 0.059(2) Uani 1 1 d .
C3 C 0.0860(5) -0.2910(9) 0.1775(4) 0.073(2) Uani 1 1 d .
H3A H 0.0476 -0.2394 0.1717 0.088 Uiso 1 1 calc R
C4 C 0.0822(6) -0.4088(9) 0.1964(5) 0.084(3) Uani 1 1 d .
H4A H 0.0434 -0.4369 0.2044 0.101 Uiso 1 1 calc R
C5 C 0.1421(8) -0.4857(10) 0.2029(5) 0.104(4) Uani 1 1 d .
H5A H 0.1420 -0.5661 0.2157 0.124 Uiso 1 1 calc R
C6 C 0.1998(6) -0.4441(8) 0.1908(4) 0.075(3) Uani 1 1 d .
H6A H 0.2371 -0.4969 0.1942 0.091 Uiso 1 1 calc R
C7 C 0.2628(5) -0.2790(8) 0.1571(4) 0.066(2) Uani 1 1 d .
C8 C 0.3325(5) -0.2879(8) 0.1941(4) 0.068(2) Uani 1 1 d .
C9 C 0.3859(7) -0.2560(12) 0.1753(5) 0.095(3) Uani 1 1 d .
H9A H 0.4320 -0.2584 0.2003 0.114 Uiso 1 1 calc R
C10 C 0.3715(9) -0.2196(14) 0.1183(7) 0.120(5) Uani 1 1 d .
H10A H 0.4083 -0.2067 0.1048 0.144 Uiso 1 1 calc R
C11 C 0.3044(8) -0.2032(12) 0.0832(5) 0.094(3) Uani 1 1 d .
H11A H 0.2947 -0.1680 0.0474 0.113 Uiso 1 1 calc R
C12 C 0.2515(7) -0.2394(11) 0.1015(4) 0.087(3) Uani 1 1 d .
H12A H 0.2058 -0.2378 0.0758 0.105 Uiso 1 1 calc R
C13 C 0.1439(5) -0.1157(9) 0.1541(4) 0.065(2) Uani 1 1 d .
C14 C 0.1489(6) 0.1755(10) 0.2455(4) 0.077(3) Uani 1 1 d .
C15 C 0.3122(5) 0.2210(12) 0.1748(4) 0.088(3) Uani 1 1 d .
H15A H 0.3053 0.2402 0.2087 0.105 Uiso 1 1 calc R
C16 C 0.3750(7) 0.2491(17) 0.1715(5) 0.126(6) Uani 1 1 d .
H16A H 0.4087 0.2912 0.2006 0.151 Uiso 1 1 calc R
C17 C 0.3872(7) 0.2128(18) 0.1231(8) 0.149(8) Uani 1 1 d .
H17A H 0.4314 0.2242 0.1206 0.179 Uiso 1 1 calc R
C18 C 0.3316(6) 0.1561(12) 0.0751(5) 0.090(3) Uani 1 1 d .
C19 C 0.2682(5) 0.1365(8) 0.0834(4) 0.068(2) Uani 1 1 d .
C20 C 0.3382(9) 0.1189(14) 0.0227(7) 0.117(5) Uani 1 1 d .
H20A H 0.3816 0.1232 0.0181 0.140 Uiso 1 1 calc R
C21 C 0.2813(9) 0.0767(16) -0.0210(7) 0.118(5) Uani 1 1 d .
H21A H 0.2853 0.0626 -0.0565 0.142 Uiso 1 1 calc R
C22 C 0.2187(6) 0.0548(10) -0.0135(5) 0.081(3) Uani 1 1 d .
C23 C 0.1603(8) 0.0066(11) -0.0556(5) 0.104(4) Uani 1 1 d .
H23A H 0.1632 -0.0148 -0.0907 0.124 Uiso 1 1 calc R
C24 C 0.0979(7) -0.0099(12) -0.0457(5) 0.098(4) Uani 1 1 d .
H24A H 0.0583 -0.0424 -0.0733 0.117 Uiso 1 1 calc R
C25 C 0.0976(6) 0.0237(12) 0.0060(5) 0.096(4) Uani 1 1 d .
H25A H 0.0552 0.0157 0.0122 0.115 Uiso 1 1 calc R
C26 C 0.2111(5) 0.0841(9) 0.0397(4) 0.067(2) Uani 1 1 d .
C27 C 0.0309(5) 0.4077(8) 0.0381(3) 0.057(2) Uani 1 1 d .
C28 C -0.0288(5) 0.3833(8) -0.0075(4) 0.064(2) Uani 1 1 d .
H28A H -0.0486 0.3051 -0.0123 0.077 Uiso 1 1 calc R
C29 C -0.0594(5) 0.4766(8) -0.0464(4) 0.065(2) Uani 1 1 d .
H29A H -0.0991 0.4603 -0.0779 0.078 Uiso 1 1 calc R
C30 C 0.0700(5) 0.3038(9) 0.0753(4) 0.068(2) Uani 1 1 d .
OW1 O 0.0000 -0.0473(16) 0.2500 0.282(16) Uani 1 2 d S
HW1A H 0.0299 -0.0247 0.2815 0.423 Uiso 0.50 1 d PR
HW1B H -0.0134 0.0148 0.2283 0.423 Uiso 0.50 1 d PR
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'
Ga Ga 0.2307 1.6083 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Ga1 O1 87.5(3) . .
O3 Ga1 O5 85.8(3) . .
O1 Ga1 O5 160.3(3) . .
O3 Ga1 O2 119.5(3) . .
O1 Ga1 O2 57.2(3) . .
O5 Ga1 O2 141.2(2) . .
O3 Ga1 N1 82.5(3) . .
O1 Ga1 N1 82.3(3) . .
O5 Ga1 N1 78.5(3) . .
O2 Ga1 N1 130.1(3) . .
O3 Ga1 N2 153.7(3) . .
O1 Ga1 N2 90.2(3) . .
O5 Ga1 N2 87.6(3) . .
O2 Ga1 N2 80.3(3) . .
N1 Ga1 N2 71.2(3) . .
O3 Ga1 O6 115.7(3) . .
O1 Ga1 O6 141.4(2) . .
O5 Ga1 O6 57.4(2) . .
O2 Ga1 O6 84.2(2) . .
N1 Ga1 O6 128.7(3) . .
N2 Ga1 O6 81.3(3) . .
C13 O1 Ga1 94.3(6) . .
C13 O2 Ga1 91.2(6) . .
C14 O3 Ga1 104.6(7) . .
C30 O5 Ga1 92.2(6) . .
C30 O6 Ga1 88.6(6) . .
C15 N1 C19 116.8(9) . .
C15 N1 Ga1 127.3(7) . .
C19 N1 Ga1 115.9(6) . .
C25 N2 C26 116.9(9) . .
C25 N2 Ga1 126.2(7) . .
C26 N2 Ga1 116.9(6) . .
C2 C1 C6 119.2(9) . .
C2 C1 C7 122.0(8) . .
C6 C1 C7 118.6(9) . .
C1 C2 C3 119.5(8) . .
C1 C2 C13 123.7(9) . .
C3 C2 C13 116.6(8) . .
C4 C3 C2 123.7(10) . .
C4 C3 H3A 118.2 . .
C2 C3 H3A 118.2 . .
C3 C4 C5 115.8(11) . .
C3 C4 H4A 122.1 . .
C5 C4 H4A 122.1 . .
C6 C5 C4 122.1(10) . .
C6 C5 H5A 118.9 . .
C4 C5 H5A 118.9 . .
C5 C6 C1 119.6(10) . .
C5 C6 H6A 120.2 . .
C1 C6 H6A 120.2 . .
C12 C7 C8 117.4(10) . .
C12 C7 C1 119.4(9) . .
C8 C7 C1 123.0(8) . .
C9 C8 C7 119.8(10) . .
C9 C8 C14 117.7(10) . 4_545
C7 C8 C14 122.5(9) . 4_545
C8 C9 C10 120.4(12) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 120.3(12) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C10 C11 C12 118.5(11) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
C11 C12 C7 123.0(11) . .
C11 C12 H12A 118.5 . .
C7 C12 H12A 118.5 . .
O2 C13 O1 117.2(9) . .
O2 C13 C2 122.5(8) . .
O1 C13 C2 120.1(8) . .
O4 C14 O3 117.9(11) . .
O4 C14 C8 124.7(11) . 4
O3 C14 C8 117.2(10) . 4
C16 C15 N1 126.6(11) . .
C16 C15 H15A 116.7 . .
N1 C15 H15A 116.7 . .
C15 C16 C17 116.9(13) . .
C15 C16 H16A 121.6 . .
C17 C16 H16A 121.6 . .
C16 C17 C18 121.3(12) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C19 C18 C20 118.7(12) . .
C19 C18 C17 115.6(12) . .
C20 C18 C17 125.7(13) . .
N1 C19 C18 122.6(10) . .
N1 C19 C26 117.2(9) . .
C18 C19 C26 120.2(10) . .
C21 C20 C18 120.8(13) . .
C21 C20 H20A 119.6 . .
C18 C20 H20A 119.6 . .
C20 C21 C22 121.1(13) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C21 C22 C23 123.5(12) . .
C21 C22 C26 119.6(12) . .
C23 C22 C26 117.0(10) . .
C24 C23 C22 120.6(11) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C25 C24 C23 116.3(11) . .
C25 C24 H24A 121.8 . .
C23 C24 H24A 121.8 . .
N2 C25 C24 127.3(11) . .
N2 C25 H25A 116.4 . .
C24 C25 H25A 116.4 . .
N2 C26 C19 118.8(9) . .
N2 C26 C22 121.9(10) . .
C19 C26 C22 119.3(9) . .
C29 C27 C28 120.6(8) 5_565 .
C29 C27 C30 119.3(8) 5_565 .
C28 C27 C30 119.7(8) . .
C27 C28 C29 119.6(8) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C27 C29 C28 119.8(8) 5_565 .
C27 C29 H29A 120.1 5_565 .
C28 C29 H29A 120.1 . .
O5 C30 O6 121.2(9) . .
O5 C30 C27 117.5(8) . .
O6 C30 C27 121.3(9) . .
HW1A OW1 HW1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O3 2.154(8) .
Ga1 O1 2.237(6) .
Ga1 O5 2.263(7) .
Ga1 O2 2.304(7) .
Ga1 N1 2.307(8) .
Ga1 N2 2.311(8) .
Ga1 O6 2.342(7) .
O1 C13 1.276(10) .
O2 C13 1.273(10) .
O3 C14 1.278(12) .
O4 C14 1.247(13) .
O5 C30 1.269(12) .
O6 C30 1.272(11) .
N1 C15 1.357(12) .
N1 C19 1.388(12) .
N2 C25 1.317(12) .
N2 C26 1.336(12) .
C1 C2 1.383(12) .
C1 C6 1.426(13) .
C1 C7 1.493(13) .
C2 C3 1.411(13) .
C2 C13 1.427(12) .
C3 C4 1.374(13) .
C3 H3A 0.9300 .
C4 C5 1.437(17) .
C4 H4A 0.9300 .
C5 C6 1.384(16) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.399(13) .
C7 C8 1.402(13) .
C8 C9 1.366(14) .
C8 C14 1.481(14) 4_545
C9 C10 1.411(18) .
C9 H9A 0.9300 .
C10 C11 1.356(19) .
C10 H10A 0.9300 .
C11 C12 1.364(16) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C14 C8 1.481(14) 4
C15 C16 1.341(15) .
C15 H15A 0.9300 .
C16 C17 1.37(2) .
C16 H16A 0.9300 .
C17 C18 1.47(2) .
C17 H17A 0.9300 .
C18 C19 1.388(14) .
C18 C20 1.421(19) .
C19 C26 1.412(14) .
C20 C21 1.37(2) .
C20 H20A 0.9300 .
C21 C22 1.370(17) .
C21 H21A 0.9300 .
C22 C23 1.389(16) .
C22 C26 1.426(14) .
C23 C24 1.384(17) .
C23 H23A 0.9300 .
C24 C25 1.346(15) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C27 C29 1.369(12) 5_565
C27 C28 1.374(12) .
C27 C30 1.503(12) .
C28 C29 1.395(11) .
C28 H28A 0.9300 .
C29 C27 1.369(12) 5_565
C29 H29A 0.9300 .
OW1 HW1A 0.8500 .
OW1 HW1B 0.8500 .
