#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:45:57 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/87/7238750.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_7238750
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            'C36 H50 Ca O19 Zn2'
_chemical_formula_weight         957.58
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 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                   15.7091(7)
_cell_length_b                   21.6243(9)
_cell_length_c                   13.2974(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4517.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14733
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0539
_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)+(0.0838P)²+5.5071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                3396
_reflns_number_total             4615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra21863a.txt
_cod_data_source_block           ZnCa-tbip
_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      Pnna
_cod_database_code               7238750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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
_atom_site_disorder_group
Zn1 Zn 0.17272(3) 0.30374(2) 0.47827(3) 0.03158(17) Uani 1 1 d . .
Ca1 Ca 0.26266(7) 0.2500 0.7500 0.0319(3) Uani 1 2 d S .
O5 O 0.2011(2) 0.38664(14) 0.5295(2) 0.0474(8) Uani 1 1 d . .
C3 C -0.1463(3) 0.18924(17) 0.6548(3) 0.0311(8) Uani 1 1 d . .
C5 C 0.0063(3) 0.19353(18) 0.6515(3) 0.0334(9) Uani 1 1 d . .
O4 O -0.2980(2) 0.19617(15) 0.6591(2) 0.0486(8) Uani 1 1 d . .
C7 C 0.2500 0.5000 0.6175(4) 0.0323(12) Uani 1 2 d S .
H7 H 0.2500 0.5000 0.538(5) 0.039 Uiso 1 2 d S .
O1 O 0.07785(19) 0.26365(15) 0.5447(2) 0.0461(8) Uani 1 1 d . .
O3 O -0.22652(18) 0.25538(14) 0.5513(2) 0.0438(7) Uani 1 1 d . .
C11 C -0.2309(3) 0.21412(19) 0.6216(3) 0.0338(9) Uani 1 1 d . .
C12 C 0.0867(3) 0.2234(2) 0.6149(3) 0.0360(9) Uani 1 1 d . .
C13 C 0.2350(3) 0.38490(18) 0.6150(3) 0.0390(10) Uani 1 1 d . .
C15 C -0.0718(2) 0.21664(18) 0.6213(3) 0.0311(8) Uani 1 1 d . .
H15 H -0.0742 0.2506 0.5785 0.037 Uiso 1 1 calc R .
O6 O 0.2594(3) 0.33636(14) 0.6556(3) 0.0644(11) Uani 1 1 d . .
C19 C 0.0095(3) 0.14351(19) 0.7172(3) 0.0388(9) Uani 1 1 d . .
H19 H 0.0621 0.1285 0.7381 0.047 Uiso 1 1 calc R .
C20 C -0.1422(3) 0.13898(19) 0.7203(3) 0.0354(9) Uani 1 1 d . .
H20 H -0.1924 0.1209 0.7428 0.043 Uiso 1 1 calc R .
C21 C 0.2451(3) 0.44478(18) 0.6707(3) 0.0340(9) Uani 1 1 d . .
C22 C -0.0647(3) 0.1155(2) 0.7525(3) 0.0395(10) Uani 1 1 d . .
O8 O 0.1227(4) 0.3321(2) 0.3456(3) 0.0858(14) Uani 1 1 d . .
H23A H 0.157(5) 0.319(4) 0.282(7) 0.129 Uiso 1 1 d . .
H23B H 0.059(6) 0.350(4) 0.321(6) 0.129 Uiso 1 1 d . .
C24 C 0.2473(3) 0.4453(2) 0.7748(3) 0.0484(12) Uani 1 1 d . .
H24 H 0.244(3) 0.410(3) 0.806(4) 0.058 Uiso 1 1 d . .
O7 O 0.3631(3) 0.2810(3) 0.8714(3) 0.0870(14) Uani 1 1 d . .
H25A H 0.3938 0.3128 0.8501 0.131 Uiso 1 1 d R .
H25B H 0.3373 0.2925 0.9274 0.131 Uiso 1 1 d R .
C26 C 0.2500 0.5000 0.8289(4) 0.0513(18) Uani 1 2 d S .
C27 C -0.0612(3) 0.0614(2) 0.8260(4) 0.0559(13) Uani 1 1 d . .
C29 C -0.1418(6) 0.0267(5) 0.8351(8) 0.151(3) Uani 1 1 d U .
H29A H -0.1875 0.0550 0.8487 0.226 Uiso 1 1 calc R .
H29B H -0.1373 -0.0025 0.8892 0.226 Uiso 1 1 calc R .
H29C H -0.1530 0.0051 0.7734 0.226 Uiso 1 1 calc R .
C2 C 0.2500 0.5000 0.9445(7) 0.117(4) Uani 1 2 d SDU .
C1 C 0.0103(7) 0.0183(4) 0.8043(8) 0.151(3) Uani 1 1 d U .
H1A H 0.0052 0.0032 0.7367 0.226 Uiso 1 1 calc R .
H1B H 0.0083 -0.0158 0.8504 0.226 Uiso 1 1 calc R .
H1C H 0.0634 0.0398 0.8117 0.226 Uiso 1 1 calc R .
O9 O 0.5234(4) 0.3388(4) 0.8827(5) 0.151(3) Uani 1 1 d . .
H2A H 0.5067 0.3048 0.9076 0.227 Uiso 1 1 d R .
H2B H 0.5775 0.3398 0.8823 0.227 Uiso 1 1 d R .
O10 O 0.9607(9) 0.3499(8) 0.3193(13) 0.169(6) Uani 0.50 1 d P .
H3A H 0.9163 0.3522 0.2829 0.254 Uiso 0.50 1 d PR .
H3B H 0.9377 0.3314 0.3687 0.254 Uiso 0.50 1 d PR .
C6 C 0.1603(10) 0.5293(8) 0.9732(9) 0.117(4) Uani 0.50 1 d PDU 1
H6A H 0.1580 0.5361 1.0445 0.176 Uiso 0.50 1 d PR 1
H6B H 0.1155 0.5016 0.9538 0.176 Uiso 0.50 1 d PR 1
H6C H 0.1534 0.5680 0.9389 0.176 Uiso 0.50 1 d PR 1
C8 C 0.1955(14) 0.4498(9) 0.9879(10) 0.117(4) Uani 0.50 1 d PU 2
H8A H 0.2017 0.4493 1.0598 0.176 Uiso 0.50 1 calc PR 2
H8B H 0.2128 0.4106 0.9609 0.176 Uiso 0.50 1 calc PR 2
H8C H 0.1370 0.4573 0.9710 0.176 Uiso 0.50 1 calc PR 2
C9 C 0.2572(16) 0.4397(7) 0.9941(10) 0.117(4) Uani 0.50 1 d PDU 1
H9A H 0.2669 0.4455 1.0647 0.176 Uiso 0.50 1 d PR 1
H9B H 0.3037 0.4169 0.9655 0.176 Uiso 0.50 1 d PR 1
H9C H 0.2052 0.4171 0.9845 0.176 Uiso 0.50 1 d PR 1
C4 C -0.0419(7) 0.0883(4) 0.9310(8) 0.151(3) Uani 1 1 d U .
H4A H 0.0085 0.1133 0.9278 0.226 Uiso 1 1 calc R .
H4B H -0.0332 0.0551 0.9778 0.226 Uiso 1 1 calc R .
H4C H -0.0890 0.1132 0.9528 0.226 Uiso 1 1 calc R .
O2 O 0.15640(19) 0.20835(16) 0.6510(3) 0.0502(8) Uani 1 1 d . .
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
O3 Zn1 O1 118.65(14) 6_656 .
O3 Zn1 O5 112.12(14) 6_656 .
O1 Zn1 O5 115.07(14) . .
O3 Zn1 O8 107.70(17) 6_656 .
O1 Zn1 O8 103.5(2) . .
O5 Zn1 O8 96.51(17) . .
O6 Ca1 O6 177.4(2) . 3_556
O6 Ca1 O2 89.40(14) . .
O6 Ca1 O2 88.72(13) 3_556 .
O6 Ca1 O2 88.72(13) . 3_556
O6 Ca1 O2 89.40(14) 3_556 3_556
O2 Ca1 O2 87.39(18) . 3_556
O6 Ca1 O7 99.26(17) . .
O6 Ca1 O7 82.50(16) 3_556 .
O2 Ca1 O7 170.55(14) . .
O2 Ca1 O7 89.00(14) 3_556 .
O6 Ca1 O7 82.50(16) . 3_556
O6 Ca1 O7 99.26(16) 3_556 3_556
O2 Ca1 O7 89.00(14) . 3_556
O2 Ca1 O7 170.55(14) 3_556 3_556
O7 Ca1 O7 95.9(2) . 3_556
C13 O5 Zn1 112.5(3) . .
C15 C3 C20 119.7(4) . .
C15 C3 C11 120.0(3) . .
C20 C3 C11 120.3(4) . .
C15 C5 C19 119.6(4) . .
C15 C5 C12 119.8(4) . .
C19 C5 C12 120.6(4) . .
C21 C7 C21 118.8(5) 2_565 .
C12 O1 Zn1 123.5(3) . .
C11 O3 Zn1 118.4(3) . 6_556
O4 C11 O3 123.8(4) . .
O4 C11 C3 121.8(3) . .
O3 C11 C3 114.4(3) . .
O2 C12 O1 123.7(4) . .
O2 C12 C5 120.4(4) . .
O1 C12 C5 115.9(4) . .
O6 C13 O5 123.4(4) . .
O6 C13 C21 118.8(4) . .
O5 C13 C21 117.8(4) . .
C5 C15 C3 120.1(3) . .
C13 O6 Ca1 162.0(3) . .
C5 C19 C22 121.3(4) . .
C22 C20 C3 121.2(4) . .
C24 C21 C7 120.1(4) . .
C24 C21 C13 120.2(4) . .
C7 C21 C13 119.7(4) . .
C20 C22 C19 118.1(4) . .
C20 C22 C27 120.7(4) . .
C19 C22 C27 121.3(4) . .
C21 C24 C26 121.7(4) . .
C24 C26 C24 117.5(6) 2_565 .
C24 C26 C2 121.3(3) 2_565 .
C24 C26 C2 121.3(3) . .
C29 C27 C1 110.2(7) . .
C29 C27 C22 114.3(5) . .
C1 C27 C22 112.5(5) . .
C29 C27 C4 106.6(7) . .
C1 C27 C4 105.3(6) . .
C22 C27 C4 107.4(5) . .
C9 C2 C9 126.5(13) 2_565 .
C9 C2 C8 39.3(11) 2_565 2_565
C9 C2 C8 115.3(9) . 2_565
C9 C2 C8 115.3(9) 2_565 .
C9 C2 C8 39.3(10) . .
C8 C2 C8 134.6(13) 2_565 .
C9 C2 C26 116.8(7) 2_565 .
C9 C2 C26 116.8(7) . .
C8 C2 C26 112.7(7) 2_565 .
C8 C2 C26 112.7(7) . .
C9 C2 C6 58.0(10) 2_565 .
C9 C2 C6 108.3(11) . .
C8 C2 C6 97.2(10) 2_565 .
C8 C2 C6 71.9(10) . .
C26 C2 C6 103.9(6) . .
C9 C2 C6 108.3(11) 2_565 2_565
C9 C2 C6 58.0(10) . 2_565
C8 C2 C6 71.9(10) 2_565 2_565
C8 C2 C6 97.2(10) . 2_565
C26 C2 C6 103.9(6) . 2_565
C6 C2 C6 152.2(11) . 2_565
C9 C6 C2 56.8(8) 2_565 .
C2 C9 C6 65.2(9) . 2_565
C12 O2 Ca1 139.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.937(3) 6_656
Zn1 O1 1.937(3) .
Zn1 O5 1.969(3) .
Zn1 O8 2.026(4) .
Ca1 O6 2.250(3) .
Ca1 O6 2.250(3) 3_556
Ca1 O2 2.309(3) .
Ca1 O2 2.309(3) 3_556
Ca1 O7 2.354(4) .
Ca1 O7 2.354(4) 3_556
O5 C13 1.256(5) .
C3 C15 1.385(5) .
C3 C20 1.394(5) .
C3 C11 1.500(5) .
C5 C15 1.384(5) .
C5 C19 1.391(6) .
C5 C12 1.499(5) .
O4 C11 1.230(5) .
C7 C21 1.390(5) 2_565
C7 C21 1.390(5) .
O1 C12 1.284(5) .
O3 C11 1.294(5) .
O3 Zn1 1.937(3) 6_556
C12 O2 1.240(5) .
C13 O6 1.241(5) .
C13 C21 1.500(6) .
C19 C22 1.394(6) .
C20 C22 1.388(6) .
C21 C24 1.385(6) .
C22 C27 1.525(6) .
C24 C26 1.386(5) .
C26 C24 1.386(5) 2_565
C26 C2 1.537(11) .
C27 C29 1.477(10) .
C27 C1 1.487(11) .
C27 C4 1.543(13) .
C2 C9 1.466(14) 2_565
C2 C9 1.466(14) .
C2 C8 1.499(19) 2_565
C2 C8 1.499(19) .
C2 C6 1.592(14) .
C2 C6 1.592(14) 2_565
C6 C9 1.49(3) 2_565
C9 C6 1.49(3) 2_565
