#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503056.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_4503056
loop_
_publ_author_name
'Xue, Ming'
'Zhu, Guangshan'
'Zhang, Yujian'
'Fang, Qianrong'
'Hewitt, Ian J.'
'Qiu, Shilun'
_publ_section_title
;
 Rational Design and Control of the Dimensions of Channels in a Series of
 3D Pillared Metal−Organic Frameworks: Synthesis, Structures,
 Adsorption, and Luminescence Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              427
_journal_paper_doi               10.1021/cg0701022
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C28 H22 N2 O12 Zn3'
_chemical_formula_sum            'C28 H22 N2 O12 Zn3'
_chemical_formula_weight         774.59
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 102.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.016(3)
_cell_length_b                   8.9028(18)
_cell_length_c                   17.642(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2451.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       9.00cm
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2761
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0670
_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)+(0.1560P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                1602
_reflns_number_total             2028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0701022-file001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2451.7(8)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4503056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Zn1 Zn 1.0000 0.5000 0.0000 0.0333(4) Uani 1 4 d S
Zn2 Zn 0.99776(5) 0.5000 0.18549(4) 0.0381(4) Uani 1 2 d S
N1 N 1.0056(5) 0.5000 0.3013(3) 0.055(2) Uani 1 2 d S
O1 O 1.0778(3) 0.5000 0.1170(3) 0.0486(14) Uani 1 2 d S
O2 O 1.1731(7) 0.5000 0.2227(7) 0.111(3) Uani 1 2 d SU
O3 O 0.9241(3) 0.6686(5) 0.0291(2) 0.0544(11) Uani 1 1 d .
O4 O 0.9257(4) 0.6752(5) 0.1555(3) 0.0733(16) Uani 1 1 d .
C1 C 0.9003(5) 1.0000 0.0879(4) 0.0350(16) Uani 1 2 d S
H1A H 0.9326 1.0000 0.1414 0.042 Uiso 1 2 calc SR
H1B H 0.9408 1.0000 0.0544 0.042 Uiso 1 2 calc SR
C2 C 0.8448(3) 0.8579(6) 0.0727(3) 0.0368(11) Uani 1 1 d .
H2A H 0.8143 0.8585 0.0179 0.044 Uiso 1 1 calc R
C3 C 0.7226(5) 1.0000 0.1060(4) 0.0440(18) Uani 1 2 d S
H3A H 0.6945 1.0000 0.0506 0.053 Uiso 1 2 calc SR
C4 C 0.9017(4) 0.7230(6) 0.0860(3) 0.0380(12) Uani 1 1 d .
C5 C 0.7785(4) 0.8602(6) 0.1227(3) 0.0409(12) Uani 1 1 d .
H5A H 0.7428 0.7713 0.1120 0.049 Uiso 1 1 calc R
H5B H 0.8074 0.8585 0.1772 0.049 Uiso 1 1 calc R
C6 C 1.1543(5) 0.5000 0.1520(4) 0.0439(19) Uani 1 2 d S
C7 C 1.0006(7) 0.5000 0.4578(5) 0.071(3) Uani 1 2 d S
C8 C 1.0744(10) 0.5000 0.3565(8) 0.094(4) Uani 1 2 d SU
H8A H 1.1272 0.5000 0.3429 0.113 Uiso 1 2 calc SR
C9 C 1.0730(10) 0.5000 0.4339(9) 0.100(4) Uani 1 2 d SU
H9A H 1.1247 0.5000 0.4707 0.119 Uiso 1 2 calc SR
C10 C 0.9378(13) 0.572(2) 0.4033(10) 0.084(4) Uani 0.50 1 d PU
C11 C 0.9410(12) 0.571(2) 0.3256(10) 0.081(4) Uani 0.50 1 d PU
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Zn1 O3 180.0(3) 6_565 2_755
O3 Zn1 O3 86.9(3) 6_565 5_765
O3 Zn1 O3 93.1(3) 2_755 5_765
O3 Zn1 O3 93.1(3) 6_565 .
O3 Zn1 O3 86.9(3) 2_755 .
O3 Zn1 O3 180.0 5_765 .
O3 Zn1 O1 90.47(15) 6_565 .
O3 Zn1 O1 89.53(15) 2_755 .
O3 Zn1 O1 89.53(15) 5_765 .
O3 Zn1 O1 90.47(15) . .
O3 Zn1 O1 89.53(15) 6_565 5_765
O3 Zn1 O1 90.47(15) 2_755 5_765
O3 Zn1 O1 90.47(15) 5_765 5_765
O3 Zn1 O1 89.53(15) . 5_765
O1 Zn1 O1 180.0(3) . 5_765
O4 Zn2 O4 106.9(4) 6_565 .
O4 Zn2 O1 105.33(17) 6_565 .
O4 Zn2 O1 105.33(17) . .
O4 Zn2 N1 100.03(18) 6_565 .
O4 Zn2 N1 100.03(18) . .
O1 Zn2 N1 136.7(3) . .
C8 N1 C11 109.9(10) . 6_565
C8 N1 C11 109.9(10) . .
C11 N1 C11 55.1(17) 6_565 .
C8 N1 Zn2 127.6(8) . .
C11 N1 Zn2 116.1(8) 6_565 .
C11 N1 Zn2 116.1(8) . .
C6 O1 Zn2 113.8(4) . .
C6 O1 Zn1 140.3(4) . .
Zn2 O1 Zn1 105.9(2) . .
C4 O3 Zn1 141.2(4) . .
C4 O4 Zn2 124.3(4) . .
C2 C1 C2 111.0(6) 6_575 .
C4 C2 C5 113.5(4) . .
C4 C2 C1 109.1(4) . .
C5 C2 C1 109.8(4) . .
C6 C3 C5 111.3(4) 3_455 6_575
C6 C3 C5 111.3(4) 3_455 .
C5 C3 C5 109.6(6) 6_575 .
O3 C4 O4 124.7(5) . .
O3 C4 C2 117.7(5) . .
O4 C4 C2 117.5(4) . .
C3 C5 C2 110.7(4) . .
O2 C6 O1 120.0(8) . .
O2 C6 C3 120.8(9) . 3_545
O1 C6 C3 119.1(6) . 3_545
C9 C7 C10 109.4(11) . 6_565
C9 C7 C10 109.4(11) . .
C10 C7 C10 55.0(17) 6_565 .
C9 C7 C7 121.8(14) . 5_766
C10 C7 C7 121.6(12) 6_565 5_766
C10 C7 C7 121.6(12) . 5_766
N1 C8 C9 123.3(14) . .
C7 C9 C8 121.9(15) . .
C10 C10 C7 62.5(8) 6_565 .
C10 C10 C11 89.6(11) 6_565 .
C7 C10 C11 120.2(15) . .
C10 C10 C11 47.5(8) 6_565 6_565
C7 C10 C11 93.6(12) . 6_565
C11 C10 C11 42.1(13) . 6_565
C11 C11 N1 62.4(8) 6_565 .
C11 C11 C10 90.4(11) 6_565 .
N1 C11 C10 121.1(15) . .
C11 C11 C10 47.5(8) 6_565 6_565
N1 C11 C10 93.8(12) . 6_565
C10 C11 C10 42.9(14) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.067(4) 6_565
Zn1 O3 2.067(4) 2_755
Zn1 O3 2.067(4) 5_765
Zn1 O3 2.067(4) .
Zn1 O1 2.159(5) .
Zn1 O1 2.159(5) 5_765
Zn2 O4 1.942(4) 6_565
Zn2 O4 1.942(4) .
Zn2 O1 1.949(5) .
Zn2 N1 2.018(6) .
N1 C8 1.298(17) .
N1 C11 1.358(18) 6_565
N1 C11 1.358(18) .
O1 C6 1.242(10) .
O2 C6 1.215(13) .
O3 C4 1.237(6) .
O4 C4 1.274(7) .
C1 C2 1.534(7) 6_575
C1 C2 1.534(7) .
C2 C4 1.494(8) .
C2 C5 1.526(7) .
C3 C6 1.501(11) 3_455
C3 C5 1.523(7) 6_575
C3 C5 1.523(7) .
C6 C3 1.501(11) 3_545
C7 C9 1.320(19) .
C7 C10 1.38(2) 6_565
C7 C10 1.38(2) .
C7 C7 1.493(16) 5_766
C8 C9 1.37(2) .
C10 C10 1.28(4) 6_565
C10 C11 1.38(2) .
C10 C11 1.88(3) 6_565
C11 C11 1.26(4) 6_565
C11 C10 1.88(3) 6_565
