#------------------------------------------------------------------------------
#$Date: 2017-02-13 17:46:56 +0200 (Mon, 13 Feb 2017) $
#$Revision: 192027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/40/2004070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004070
loop_
_publ_author_name
'Vijayvergiya, V.'
'Padmanabhan, B.'
'Singh, T. P.'
_publ_section_title
trans-Bis(1,10-phenanthroline)-trans-bis(2,4,6-trinitrophenolato-O,O')calcium(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2235
_journal_page_last               2238
_journal_paper_doi               10.1107/S0108270195005233
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C36 H20 Ca N10 O14'
_chemical_formula_weight         856.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.538(3)
_cell_length_b                   10.798(3)
_cell_length_c                   24.646(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3601.8(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonus, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates Inc., 1984)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7213
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      1.59
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         7.540
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     586
_refine_ls_number_reflns         5921
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.562
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          5938
_reflns_number_total             6356
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            ab1176.cif
_cod_data_source_block           ab1176a
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3601.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 1.0 0.74674(7) 0.29638(9) 0.07079(4) 0.0209(4)
N(1) 1.0 0.5781(2) 0.2590(3) 0.0292(1) 0.022(2)
N(2) 1.0 0.6868(2) 0.4613(3) 0.0026(1) 0.026(2)
N(3) 1.0 0.7997(2) 0.1909(3) -0.0187(1) 0.022(2)
N(4) 1.0 0.7717(2) 0.0654(3) 0.0760(1) 0.024(2)
N(5) 1.0 0.9659(3) 0.4600(3) 0.0741(1) 0.023(2)
N(6) 1.0 0.9681(3) 0.1631(4) 0.2271(1) 0.033(2)
N(7) 1.0 0.7672(3) 0.5140(3) 0.1731(1) 0.029(2)
N(8) 1.0 0.6526(3) 0.4840(5) 0.3566(1) 0.035(3)
N(9) 1.0 0.5380(3) 0.1728(5) 0.2280(1) 0.028(3)
N(10) 1.0 1.2380(3) 0.4593(5) 0.2052(2) 0.030(3)
C(1) 1.0 0.4147(3) 0.1824(5) -0.0343(2) 0.028(3)
C(2) 1.0 0.4390(3) 0.1236(4) 0.0129(2) 0.026(2)
C(3) 1.0 0.5213(3) 0.1630(4) 0.0436(1) 0.025(2)
C(4) 1.0 0.5514(3) 0.3206(4) -0.0168(1) 0.020(2)
C(5) 1.0 0.4716(3) 0.2864(4) -0.0506(1) 0.025(2)
C(6) 1.0 0.4491(4) 0.3528(5) -0.0990(2) 0.036(3)
C(7) 1.0 0.5018(4) 0.4559(5) -0.1119(2) 0.036(3)
C(8) 1.0 0.5812(3) 0.4963(4) -0.0775(1) 0.024(2)
C(9) 1.0 0.6089(3) 0.4298(4) -0.0310(1) 0.020(2)
C(10) 1.0 0.7360(3) 0.5643(4) -0.0099(2) 0.032(3)
C(11) 1.0 0.7115(4) 0.6378(4) -0.0546(2) 0.030(3)
C(12) 1.0 0.6360(4) 0.6050(4) -0.0887(2) 0.028(3)
C(13) 1.0 0.8094(4) 0.2476(4) -0.0662(2) 0.024(3)
C(14) 1.0 0.8545(4) 0.1947(5) -0.1111(2) 0.023(3)
C(15) 1.0 0.8929(4) 0.0785(5) -0.1061(2) 0.021(3)
C(16) 1.0 0.8844(3) 0.0148(4) -0.0572(2) 0.021(2)
C(17) 1.0 0.8346(3) 0.0733(4) -0.0145(1) 0.021(2)
C(18) 1.0 0.8224(3) 0.0081(4) 0.0357(1) 0.023(2)
C(19) 1.0 0.8624(3) -0.1120(4) 0.0425(2) 0.031(2)
C(20) 1.0 0.9148(4) -0.1665(4) -0.0011(2) 0.035(3)
C(21) 1.0 0.9241(4) -0.1072(5) -0.0483(2) 0.029(3)
C(22) 1.0 0.7618(3) 0.0059(4) 0.1225(1) 0.030(2)
C(23) 1.0 0.7985(4) -0.1135(4) 0.1323(2) 0.039(3)
C(24) 1.0 0.8496(4) -0.1716(4) 0.0925(2) 0.042(3)
C(25) 1.0 0.9596(3) 0.3064(4) 0.1494(1) 0.023(2)
C(26) 1.0 1.0093(3) 0.4068(4) 0.1224(1) 0.021(2)
C(27) 1.0 1.0982(3) 0.4564(5) 0.1415(1) 0.020(2)
C(28) 1.0 1.1439(3) 0.4086(4) 0.1861(2) 0.023(2)
C(29) 1.0 1.1028(3) 0.3102(5) 0.2149(1) 0.028(3)
C(30) 1.0 1.0143(3) 0.2647(4) 0.1962(1) 0.025(2)
C(31) 1.0 0.6006(3) 0.2819(4) 0.2389(1) 0.023(2)
C(32) 1.0 0.5998(3) 0.3273(5) 0.2900(1) 0.024(3)
C(33) 1.0 0.6556(3) 0.4320(4) 0.3025(1) 0.026(2)
C(34) 1.0 0.7105(3) 0.4905(4) 0.2638(1) 0.029(2)
C(35) 1.0 0.7106(3) 0.4431(4) 0.2120(1) 0.022(2)
C(36) 1.0 0.6574(3) 0.3333(4) 0.1947(1) 0.022(2)
O(1) 1.0 0.8776(2) 0.2615(3) 0.1351(1) 0.033(2)
O(2) 1.0 0.9037(2) 0.4019(3) 0.0466(1) 0.028(2)
O(3) 1.0 0.9927(3) 0.5635(3) 0.0601(1) 0.048(2)
O(4) 1.0 0.9259(5) 0.1867(4) 0.2652(2) 0.034(5)
O(5) 0.6 0.9553(8) 0.0668(1) 0.2059(4) 0.058(6)
O(5)' 0.4 1.0080(12) 0.0588(14) 0.2228(7) 0.054(10)
O(6) 1.0 0.7612(2) 0.4911(3) 0.1246(1) 0.027(2)
O(7) 0.7 0.8104(9) 0.6079(11) 0.1894(6) 0.043(7)
O(7)' 0.3 0.838(2) 0.572(3) 0.1925(17) 0.036(13)
O(8) 1.0 0.6955(3) 0.5825(4) 0.3656(1) 0.043(3)
O(9) 1.0 0.6086(4) 0.4263(4) 0.3913(1) 0.036(3)
O(10) 0.5 0.4962(11) 0.1205(13) 0.2632(7) 0.031(8)
O(10)' 0.4 0.4651(11) 0.1693(15) 0.2577(8) 0.018(9)
O(11) 0.5 0.5744(10) 0.0968(12) 0.1990(6) 0.019(7)
O(11)' 0.5 0.5173(6) 0.1390(10) 0.1819(3) 0.055(7)
O(12) 1.0 0.6563(2) 0.2880(3) 0.1483(1) 0.022(2)
O(13) 1.0 1.2682(3) 0.5539(4) 0.1823(1) 0.037(3)
O(14) 1.0 1.2813(3) 0.4095(6) 0.2429(2) 0.064(4)
H(1) 1 0.3530 0.1502 -0.0594 ?
H(2) 1 0.3947 0.0475 0.0268 ?
H(3) 1 0.5408 0.1149 0.0808 ?
H(6) 1 0.3893 0.3216 -0.1258 ?
H(7) 1 0.4827 0.5066 -0.1486 ?
H(10) 1 0.7973 0.5920 0.0165 ?
H(11) 1 0.7538 0.7209 -0.0625 ?
H(12) 1 0.6174 0.6606 -0.1238 ?
H(13) 1 0.7806 0.3406 -0.0702 ?
H(14) 1 0.8585 0.2448 -0.1489 ?
H(15) 1 0.9302 0.0366 -0.1398 ?
H(20) 1 0.9483 -0.2569 0.0043 ?
H(21) 1 0.9628 -0.1517 -0.0808 ?
H(22) 1 0.7236 -0.0523 0.1549 ?
H(23) 1 0.7869 -0.1592 0.1709 ?
H(24) 1 0.8808 -0.2630 0.0995 ?
H(27) 1 1.1312 0.5334 0.1205 ?
H(29) 1 1.1398 0.2713 0.2506 ?
H(32) 1 0.5570 0.2827 0.3208 ?
H(34) 1 0.7532 0.5720 0.2745 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(6) Ca O(2) 71.70(10) yes
O(12) Ca O(2) 133.70(10) yes
O(12) Ca O(6) 68.10(10) yes
O(1) Ca O(2) 66.90(10) yes
O(1) Ca O(6) 74.40(10) yes
O(1) Ca O(12) 80.90(10) yes
N(4) Ca O(2) 110.50(10) yes
N(4) Ca O(6) 143.10(10) yes
N(4) Ca O(12) 89.60(10) yes
N(4) Ca O(1) 73.30(10) yes
N(3) Ca O(2) 75.20(10) yes
N(3) Ca O(6) 143.40(10) yes
N(3) Ca O(12) 148.50(10) yes
N(3) Ca O(1) 106.30(10) yes
N(3) Ca N(4) 64.50(10) yes
N(2) Ca O(2) 77.50(10) yes
N(2) Ca O(6) 77.40(10) yes
N(2) Ca O(12) 113.90(10) yes
N(2) Ca O(1) 139.90(10) yes
N(2) Ca N(4) 139.40(10) yes
N(2) Ca N(3) 80.60(10) yes
N(1) Ca O(2) 138.20(10) yes
N(1) Ca O(6) 114.30(10) yes
N(1) Ca O(12) 80.50(10) yes
N(1) Ca O(1) 154.30(10) yes
N(1) Ca N(4) 88.90(10) yes
N(1) Ca N(3) 81.30(10) yes
N(1) Ca N(2) 64.80(10) yes
Ca N(1) C(4) 118.9(3) yes
Ca N(1) C(3) 122.4(3) yes
C(3) N(1) C(4) 117.2(4) no
Ca N(2) C(10) 125.2(4) no
Ca N(2) C(9) 116.7(3) no
C(9) N(2) C(10) 116.7(4) no
Ca N(3) C(17) 116.6(4) no
Ca N(3) C(13) 125.5(3) no
C(13) N(3) C(17) 117.0(4) no
Ca N(4) C(22) 120.5(3) no
Ca N(4) C(18) 118.6(3) no
C(18) N(4) C(22) 118.2(4) no
O(2) N(5) O(3) 120.6(5) no
C(26) N(5) O(3) 118.7(4) no
C(26) N(5) O(2) 120.7(4) no
O(4) N(6) O(5) 119.5(8) no
C(30) N(6) O(5) 119.1(7) no
C(30) N(6) O(4) 118.9(5) no
O(6) N(7) O(7) 120.3(8) no
C(35) N(7) O(7) 118.0(9) no
C(35) N(7) O(6) 120.9(4) no
O(8) N(8) O(9) 123.3(5) no
C(33) N(8) O(9) 118.1(5) no
C(33) N(8) O(8) 118.5(5) no
O(11) N(9) O(10) 108.6(10) no
C(31) N(9) O(10) 121.9(9) no
C(31) N(9) O(11) 114.4(8) no
O(13) N(10) O(14) 123.7(6) no
C(28) N(10) O(14) 119.0(6) no
C(28) N(10) O(13) 117.3(5) no
C(2) C(1) C(5) 119.2(5) no
C(1) C(2) C(3) 119.6(5) no
N(1) C(3) C(2) 123.1(4) no
N(1) C(4) C(9) 117.5(4) no
N(1) C(4) C(5) 123.7(4) no
C(5) C(4) C(9) 118.7(4) no
C(1) C(5) C(4) 117.1(5) no
C(4) C(5) C(6) 121.0(4) no
C(1) C(5) C(6) 121.9(4) no
C(5) C(6) C(7) 120.4(5) no
C(6) C(7) C(8) 120.2(5) no
C(7) C(8) C(12) 121.9(5) no
C(7) C(8) C(9) 121.1(5) no
C(9) C(8) C(12) 117.0(4) no
C(4) C(9) C(8) 118.5(4) no
N(2) C(9) C(8) 123.8(4) no
N(2) C(9) C(4) 117.7(4) no
N(2) C(10) C(11) 123.1(4) no
C(10) C(11) C(12) 120.3(5) no
C(8) C(12) C(11) 119.3(5) no
N(3) C(13) C(14) 124.3(5) no
C(13) C(14) C(15) 118.5(5) no
C(14) C(15) C(16) 119.5(5) no
C(15) C(16) C(21) 123.0(5) no
C(15) C(16) C(17) 118.3(5) no
C(17) C(16) C(21) 118.6(4) no
N(3) C(17) C(16) 122.2(4) no
C(16) C(17) C(18) 119.7(4) no
N(3) C(17) C(18) 118.4(4) no
N(4) C(18) C(17) 118.3(4) no
C(17) C(18) C(19) 120.0(4) no
N(4) C(18) C(19) 121.7(4) no
C(18) C(19) C(24) 118.0(4) no
C(18) C(19) C(20) 119.1(4) no
C(20) C(19) C(24) 123.0(4) no
C(19) C(20) C(21) 121.0(5) no
C(16) C(21) C(20) 122.0(5) no
N(4) C(22) C(23) 123.5(4) no
C(22) C(23) C(24) 118.8(5) no
C(19) C(24) C(23) 119.7(5) no
C(30) C(25) O(1) 122.9(4) no
C(26) C(25) O(1) 125.4(4) no
C(26) C(25) C(30) 111.6(4) no
N(5) C(26) C(25) 119.7(4) no
C(25) C(26) C(27) 122.8(4) no
N(5) C(26) C(27) 117.4(4) no
C(26) C(27) C(28) 120.3(4) no
C(27) C(28) C(29) 121.5(4) no
N(10) C(28) C(29) 118.5(4) no
C(28) C(29) C(30) 117.3(5) no
C(25) C(30) C(29) 126.4(4) no
N(6) C(30) C(29) 118.0(4) no
N(6) C(30) C(25) 115.5(4) no
N(9) C(31) C(36) 118.6(4) no
N(9) C(31) C(32) 116.3(5) no
C(32) C(31) C(36) 125.0(5) no
C(31) C(32) C(33) 119.1(5) no
N(8) C(33) C(32) 119.5(5) no
C(32) C(33) C(34) 121.3(5) no
N(8) C(33) C(34) 119.2(5) no
C(33) C(34) C(35) 119.0(4) no
N(7) C(35) C(34) 115.3(4) no
C(34) C(35) C(36) 124.5(4) no
N(7) C(35) C(36) 120.1(4) no
C(31) C(36) C(35) 111.1(4) no
C(35) C(36) O(12) 126.0(4) no
C(31) C(36) O(12) 122.8(4) no
Ca O(1) C(25) 140.0(3) no
Ca O(12) C(36) 139.0(3) no
Ca O(6) N(7) 134.0(3) no
Ca O(2) N(5) 132.2(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ca N(1) 2.513(4) yes
Ca N(2) 2.567(3) yes
Ca N(3) 2.598(3) yes
Ca N(4) 2.520(3) yes
Ca O(1) 2.377(3) yes
Ca O(12) 2.296(3) yes
Ca O(6) 2.491(3) yes
Ca O(2) 2.495(4) yes
N(1) C(3) 1.344(6) no
C(3) C(2) 1.398(7) no
C(2) C(1) 1.359(7) no
C(1) C(5) 1.425(7) no
C(5) C(6) 1.418(7) no
C(6) C(7) 1.364(8) no
C(7) C(8) 1.421(7) no
C(8) C(12) 1.418(8) no
C(12) C(11) 1.355(7) no
C(11) C(10) 1.391(7) no
C(10) N(2) 1.336(6) no
N(2) C(9) 1.366(6) no
C(9) C(4) 1.460(6) no
C(4) N(1) 1.356(5) no
C(8) C(9) 1.398(7) no
C(4) C(5) 1.398(6) no
N(3) C(13) 1.332(6) no
C(13) C(14) 1.399(7) no
C(14) C(15) 1.363(8) no
C(15) C(16) 1.395(7) no
C(16) C(17) 1.412(7) no
C(21) C(20) 1.336(7) no
C(20) C(19) 1.429(7) no
C(19) C(24) 1.405(7) no
C(24) C(23) 1.366(7) no
C(23) C(22) 1.401(7) no
C(22) N(4) 1.324(5) no
N(4) C(18) 1.369(6) no
C(18) C(19) 1.413(6) no
C(18) C(17) 1.436(7) no
C(17) N(3) 1.359(5) no
N(5) C(26) 1.435(7) no
N(5) O(3) 1.228(6) no
N(5) O(2) 1.239(5) no
C(26) C(25) 1.447(6) no
C(25) C(30) 1.429(7) no
C(30) N(6) 1.483(6) no
N(6) O(5) 1.175(6) no
N(6) O(4) 1.140(7) no
C(30) C(29) 1.365(7) no
C(29) C(28) 1.401(7) no
C(28) C(27) 1.351(7) no
C(27) C(26) 1.389(6) no
C(28) N(10) 1.454(7) no
N(10) O(13) 1.241(8) no
N(10) O(14) 1.212(7) no
C(25) O(1) 1.253(5) no
N(7) C(35) 1.459(6) no
N(7) O(6) 1.221(5) no
N(7) O(7) 1.233(13) no
C(35) C(36) 1.446(6) no
C(36) O(12) 1.244(5) no
C(35) C(34) 1.375(7) no
C(34) C(33) 1.377(7) no
C(33) N(8) 1.448(7) no
N(8) O(9) 1.224(7) no
N(8) O(8) 1.229(7) no
C(33) C(32) 1.390(7) no
C(32) C(31) 1.352(7) no
C(31) C(36) 1.458(7) no
C(31) N(9) 1.471(8) no
N(9) O(10) 1.190(17) no
N(9) O(11) 1.202(15) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(8) N(8) C(33) C(32) -173.7(5) yes
O(9) N(8) C(33) C(34) -175.4(5) yes
O(11) N(9) C(31) C(36) 39.80(10) yes
O(11) N(9) C(31) C(32) -140.70(10) yes
N(4) C(22) C(23) C(24) 1.6(8) yes
N(4) C(18) C(19) C(20) -179.7(4) yes
