#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:45:57 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/87/7238749.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_7238749
loop_
_publ_author_name
'Bo, Qi-Bing'
'Wang, Hong-Yan'
'Miao, Jin-Ling'
'Wang, Da-Qi'
_publ_section_title
;
 Fluorescent Zn-based hetero-MOFs design via single metal site
 substitution
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              11650
_journal_paper_doi               10.1039/c2ra21863a
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C27 H26 Ca O16 Zn2'
_chemical_formula_weight         777.30
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.35853(19)
_cell_length_b                   23.5965(5)
_cell_length_c                   18.7029(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3247.49(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9617
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.4325
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0393
_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)+(0.0623P)²+8.5802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                2639
_reflns_number_total             2929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra21863a.txt
_cod_data_source_block           ZnCa-mip
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7238749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.5000 0.5000 0.5000 0.0206(2) Uani 1 2 d S . .
Zn1 Zn 0.14200(6) 0.413277(17) 0.45085(2) 0.02363(18) Uani 1 1 d . . .
O1 O 0.2552(4) 0.49269(12) 0.57487(14) 0.0367(7) Uani 1 1 d . . .
O2 O 0.0739(5) 0.41943(12) 0.55339(14) 0.0374(7) Uani 1 1 d . . .
O3 O 0.2732(4) 0.48223(10) 0.41150(13) 0.0270(6) Uani 1 1 d . . .
O4 O 0.2140(5) 0.42824(12) 0.31898(16) 0.0443(8) Uani 1 1 d . . .
O5 O 0.5449(4) 0.40172(11) 0.49968(15) 0.0347(7) Uani 1 1 d . . .
O6 O 0.3135(4) 0.35009(12) 0.45898(17) 0.0389(7) Uani 1 1 d . . .
O7 O -0.0911(5) 0.38614(17) 0.4102(2) 0.0606(10) Uani 1 1 d . . .
H7B H -0.1056 0.4215 0.4011 0.073 Uiso 1 1 d R . .
H7A H -0.1775 0.3760 0.4377 0.073 Uiso 1 1 d R . .
O1W O 0.991(2) 0.2500 0.3770(8) 0.105(5) Uani 0.50 2 d SP . .
H1W H 0.9470 0.2796 0.3968 0.126 Uiso 0.50 1 d PR . .
O2W O 0.584(3) 0.3643(7) 0.3033(9) 0.097(7) Uani 0.302(12) 1 d P A 1
H2WA H 0.4823 0.3803 0.3125 0.116 Uiso 0.302(12) 1 d PR A 1
H2WB H 0.6313 0.3811 0.2676 0.116 Uiso 0.302(12) 1 d PR A 1
O3W O 0.663(5) 0.2500 0.3141(17) 0.122(13) Uani 0.274(15) 2 d SP B 1
H3W H 0.5996 0.2797 0.3056 0.147 Uiso 0.274(15) 1 d PR B 1
O2W' O 0.766(4) 0.3523(11) 0.2916(13) 0.097(11) Uani 0.198(12) 1 d P A 2
H2WC H 0.7446 0.3788 0.2617 0.116 Uiso 0.198(12) 1 d PR A 2
H2WD H 0.7982 0.3677 0.3307 0.116 Uiso 0.198(12) 1 d PR A 2
O3W' O 0.306(6) 0.2500 0.322(2) 0.124(16) Uani 0.226(15) 2 d SP B 2
H3WA H 0.2601 0.2500 0.3639 0.149 Uiso 0.226(15) 2 d SPR B 2
H3WB H 0.3578 0.2816 0.3126 0.149 Uiso 0.113(8) 1 d PR B 2
C1 C 0.1781(5) 0.48873(15) 0.72086(19) 0.0230(8) Uani 1 1 d . . .
H1 H 0.2262 0.5224 0.7032 0.028 Uiso 1 1 calc R . .
C2 C 0.1207(5) 0.44707(15) 0.67413(19) 0.0236(8) Uani 1 1 d . . .
C3 C 0.0465(5) 0.39692(16) 0.7008(2) 0.0262(8) Uani 1 1 d . . .
H3 H 0.0026 0.3698 0.6691 0.031 Uiso 1 1 calc R . .
C4 C 0.1517(5) 0.45424(15) 0.5952(2) 0.0256(8) Uani 1 1 d . . .
C5 C 0.2717(5) 0.47351(16) 0.3430(2) 0.0267(8) Uani 1 1 d . . .
C6 C 0.3360(5) 0.51958(15) 0.29448(19) 0.0227(8) Uani 1 1 d . . .
C7 C 0.4020(5) 0.57098(15) 0.32039(19) 0.0243(8) Uani 1 1 d . . .
H7 H 0.4057 0.5773 0.3694 0.029 Uiso 1 1 calc R . .
C8 C 0.4626(5) 0.61301(15) 0.2739(2) 0.0263(8) Uani 1 1 d . . .
C9 C 0.5305(7) 0.66908(17) 0.3022(2) 0.0388(10) Uani 1 1 d . . .
H9C H 0.4290 0.6935 0.3116 0.058 Uiso 1 1 calc R . .
H9A H 0.6084 0.6864 0.2674 0.058 Uiso 1 1 calc R . .
H9B H 0.5972 0.6629 0.3456 0.058 Uiso 1 1 calc R . .
C10 C 0.4707(5) 0.35533(15) 0.48615(19) 0.0253(8) Uani 1 1 d . . .
C11 C 0.4833(8) 0.2500 0.4871(3) 0.0261(11) Uani 1 2 d S . .
H11 H 0.3691 0.2500 0.4657 0.031 Uiso 1 2 calc SR . .
C12 C 0.5674(5) 0.30098(14) 0.50276(19) 0.0238(8) Uani 1 1 d . . .
C13 C 0.7393(5) 0.30070(15) 0.5343(2) 0.0269(8) Uani 1 1 d . . .
H13 H 0.7957 0.3350 0.5450 0.032 Uiso 1 1 calc R . .
C14 C 0.8283(8) 0.2500 0.5503(3) 0.0273(12) Uani 1 2 d S . .
C15 C 1.0154(9) 0.2500 0.5829(4) 0.0443(16) Uani 1 2 d S . .
H15B H 1.0927 0.2752 0.5565 0.066 Uiso 0.50 1 calc PR . .
H15A H 1.0647 0.2124 0.5814 0.066 Uiso 0.50 1 calc PR . .
H15C H 1.0079 0.2625 0.6317 0.066 Uiso 0.50 1 calc 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
O1 Ca1 O1 180.000(1) . 5_666
O1 Ca1 O5 92.18(11) . .
O1 Ca1 O5 87.82(11) 5_666 .
O1 Ca1 O5 87.82(11) . 5_666
O1 Ca1 O5 92.18(11) 5_666 5_666
O5 Ca1 O5 180.000(1) . 5_666
O1 Ca1 O3 98.00(10) . 5_666
O1 Ca1 O3 82.00(10) 5_666 5_666
O5 Ca1 O3 94.42(9) . 5_666
O5 Ca1 O3 85.58(9) 5_666 5_666
O1 Ca1 O3 82.00(10) . .
O1 Ca1 O3 98.00(10) 5_666 .
O5 Ca1 O3 85.58(9) . .
O5 Ca1 O3 94.42(9) 5_666 .
O3 Ca1 O3 180.0 5_666 .
O1 Ca1 Zn1 118.77(7) . 5_666
O1 Ca1 Zn1 61.23(7) 5_666 5_666
O5 Ca1 Zn1 118.61(7) . 5_666
O5 Ca1 Zn1 61.39(7) 5_666 5_666
O3 Ca1 Zn1 34.90(6) 5_666 5_666
O3 Ca1 Zn1 145.10(6) . 5_666
O1 Ca1 Zn1 61.23(7) . .
O1 Ca1 Zn1 118.77(7) 5_666 .
O5 Ca1 Zn1 61.39(7) . .
O5 Ca1 Zn1 118.61(7) 5_666 .
O3 Ca1 Zn1 145.10(6) 5_666 .
O3 Ca1 Zn1 34.90(6) . .
Zn1 Ca1 Zn1 180.0 5_666 .
O6 Zn1 O7 109.96(15) . .
O6 Zn1 O2 98.23(14) . .
O7 Zn1 O2 100.09(15) . .
O6 Zn1 O3 109.36(12) . .
O7 Zn1 O3 122.11(13) . .
O2 Zn1 O3 114.28(11) . .
O6 Zn1 Ca1 86.50(9) . .
O7 Zn1 Ca1 162.12(12) . .
O2 Zn1 Ca1 83.82(9) . .
O3 Zn1 Ca1 42.28(7) . .
C4 O1 Ca1 136.4(3) . .
C4 O2 Zn1 121.8(3) . .
C5 O3 Zn1 103.1(2) . .
C5 O3 Ca1 135.9(2) . .
Zn1 O3 Ca1 102.82(10) . .
C10 O5 Ca1 143.7(3) . .
C10 O6 Zn1 123.0(2) . .
C2 C1 C6 120.1(3) . 2_565
C1 C2 C3 119.8(3) . .
C1 C2 C4 119.7(3) . .
C3 C2 C4 120.4(3) . .
C8 C3 C2 120.9(3) 2_565 .
O1 C4 O2 124.0(3) . .
O1 C4 C2 118.4(3) . .
O2 C4 C2 117.6(3) . .
O4 C5 O3 120.0(3) . .
O4 C5 C6 121.2(3) . .
O3 C5 C6 118.8(3) . .
C7 C6 C1 119.4(3) . 2_564
C7 C6 C5 122.2(3) . .
C1 C6 C5 118.3(3) 2_564 .
C8 C7 C6 121.0(3) . .
C3 C8 C7 118.6(3) 2_564 .
C3 C8 C9 120.6(3) 2_564 .
C7 C8 C9 120.8(3) . .
O5 C10 O6 124.4(3) . .
O5 C10 C12 120.0(3) . .
O6 C10 C12 115.6(3) . .
C12 C11 C12 120.7(5) . 8_565
C11 C12 C13 119.4(3) . .
C11 C12 C10 119.2(4) . .
C13 C12 C10 121.4(3) . .
C14 C13 C12 121.3(4) . .
C13 C14 C13 118.0(5) . 8_565
C13 C14 C15 121.0(3) . .
C13 C14 C15 121.0(3) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.288(3) .
Ca1 O1 2.288(3) 5_666
Ca1 O5 2.343(3) .
Ca1 O5 2.343(3) 5_666
Ca1 O3 2.387(3) 5_666
Ca1 O3 2.387(3) .
Ca1 Zn1 3.4601(4) 5_666
Ca1 Zn1 3.4602(4) .
Zn1 O6 1.959(3) .
Zn1 O7 1.982(4) .
Zn1 O2 1.987(3) .
Zn1 O3 2.030(3) .
O1 C4 1.244(5) .
O2 C4 1.271(5) .
O3 C5 1.297(5) .
O4 C5 1.234(5) .
O5 C10 1.249(5) .
O6 C10 1.269(5) .
C1 C2 1.382(5) .
C1 C6 1.395(5) 2_565
C2 C3 1.395(5) .
C2 C4 1.503(5) .
C3 C8 1.390(5) 2_565
C5 C6 1.493(5) .
C6 C7 1.393(5) .
C6 C1 1.395(5) 2_564
C7 C8 1.392(5) .
C8 C3 1.390(5) 2_564
C8 C9 1.510(5) .
C10 C12 1.499(5) .
C11 C12 1.384(4) .
C11 C12 1.384(4) 8_565
C12 C13 1.396(6) .
C13 C14 1.396(5) .
C14 C13 1.396(5) 8_565
C14 C15 1.506(8) .
