#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:24:44 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237356.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_7237356
loop_
_publ_author_name
'Zhai, Lu'
'Yang, Zhu-Xi'
'Zhang, Wen-Wei'
'Zuo, Jing-Lin'
'Ren, Xiao-Ming'
_publ_section_title
;
 Dual-emission and thermochromic luminescence alkaline earth metal
 coordination polymers and their blend films with polyvinylidene fluoride
 for detecting nitrobenzene vapor
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7030
_journal_paper_doi               10.1039/C8TC02400F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 Ca N2 O10'
_chemical_formula_sum            'C24 H22 Ca N2 O10'
_chemical_formula_weight         538.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.152(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4325(13)
_cell_length_b                   23.171(2)
_cell_length_c                   9.7852(11)
_cell_measurement_reflns_used    7534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0680
_cell_measurement_theta_min      2.7615
_cell_volume                     2534.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0510
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.761
_exptl_absorpt_coefficient_mu    0.307
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+4.1113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2097
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02400f2.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237356
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.0000 0.14617(3) 0.7500 0.0292(2) Uani 1 2 d S T P A .
O1 O 0.19576(16) 0.14592(8) 0.7190(2) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.27692(18) 0.23381(8) 0.7324(2) 0.0482(6) Uani 1 1 d . . . . .
O3 O 0.65558(19) 0.20880(8) 0.3568(2) 0.0517(6) Uani 1 1 d . . . . .
H3 H 0.6875 0.2362 0.3217 0.062 Uiso 1 1 calc R U . . .
O4 O 0.54181(17) 0.27930(7) 0.4114(2) 0.0417(5) Uani 1 1 d . . . . .
O5 O -0.0605(2) 0.08515(10) 0.5580(2) 0.0593(6) Uani 1 1 d . . . . .
N1 N -0.1465(3) 0.07766(16) 0.3289(3) 0.0751(9) Uani 1 1 d D U . . .
C3 C 0.4275(2) 0.20192(9) 0.5599(3) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.4128 0.2419 0.5698 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3866(2) 0.10330(9) 0.6061(3) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.3433 0.0756 0.6473 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5116(2) 0.18439(9) 0.4850(3) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.3647(2) 0.16164(10) 0.6200(2) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.2709(2) 0.18106(11) 0.6969(3) 0.0309(6) Uani 1 1 d . . . . .
C6 C 0.5344(2) 0.12608(10) 0.4725(3) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.5932 0.1141 0.4230 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4922(2) 0.02452(10) 0.5118(3) 0.0338(6) Uani 1 1 d . . . . .
C7 C 0.4715(2) 0.08487(9) 0.5323(3) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.5735(2) 0.22843(10) 0.4138(3) 0.0330(6) Uani 1 1 d . . . . .
C10 C -0.1012(4) 0.10802(19) 0.4404(5) 0.0661(15) Uani 0.799(6) 1 d . . P A 1
H10 H -0.0988 0.1489 0.4325 0.079 Uiso 0.799(6) 1 calc R U P A 1
C12 C -0.1909(7) 0.1101(3) 0.1977(6) 0.113(2) Uani 0.799(6) 1 d D U P A 1
H12A H -0.1680 0.1507 0.2118 0.170 Uiso 0.799(6) 1 calc R U P A 1
H12B H -0.2782 0.1070 0.1716 0.170 Uiso 0.799(6) 1 calc R U P A 1
H12C H -0.1557 0.0939 0.1230 0.170 Uiso 0.799(6) 1 calc R U P A 1
C11 C -0.1666(9) 0.0200(3) 0.3308(9) 0.143(3) Uani 0.799(6) 1 d D U P A 1
H11A H -0.0900 -0.0006 0.3488 0.214 Uiso 0.799(6) 1 calc R U P A 1
H11B H -0.2147 0.0079 0.2403 0.214 Uiso 0.799(6) 1 calc R U P A 1
H11C H -0.2097 0.0109 0.4048 0.214 Uiso 0.799(6) 1 calc R U P A 1
C10A C -0.0917(17) 0.0455(7) 0.463(2) 0.064(6) Uani 0.201(6) 1 d . . P A 2
H10A H -0.0822 0.0050 0.4743 0.077 Uiso 0.201(6) 1 calc R U P A 2
C12A C -0.128(2) 0.1339(7) 0.294(3) 0.110(6) Uani 0.201(6) 1 d D U P A 2
H12D H -0.1057 0.1349 0.2027 0.165 Uiso 0.201(6) 1 calc R U P A 2
H12E H -0.0632 0.1506 0.3648 0.165 Uiso 0.201(6) 1 calc R U P A 2
H12F H -0.2013 0.1562 0.2900 0.165 Uiso 0.201(6) 1 calc R U P A 2
C11A C -0.178(3) 0.0294(11) 0.229(3) 0.116(6) Uani 0.201(6) 1 d D U P A 2
H11D H -0.1863 0.0440 0.1330 0.174 Uiso 0.201(6) 1 calc R U P A 2
H11E H -0.2534 0.0120 0.2395 0.174 Uiso 0.201(6) 1 calc R U P A 2
H11F H -0.1143 0.0002 0.2469 0.174 Uiso 0.201(6) 1 calc R U P A 2
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'
Ca Ca 0.2262 0.3064 '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 179.72(10) . 2_556
O1 Ca1 O4 91.41(7) . 8_456
O1 Ca1 O4 88.80(7) 2_556 8_456
O1 Ca1 O4 88.80(7) . 7_556
O1 Ca1 O4 91.41(7) 2_556 7_556
O4 Ca1 O4 83.85(10) 8_456 7_556
O1 Ca1 O5 88.46(8) . 2_556
O1 Ca1 O5 91.37(8) 2_556 2_556
O4 Ca1 O5 85.37(8) 8_456 2_556
O4 Ca1 O5 168.81(8) 7_556 2_556
O1 Ca1 O5 91.37(8) . .
O1 Ca1 O5 88.46(8) 2_556 .
O4 Ca1 O5 168.81(8) 8_456 .
O4 Ca1 O5 85.37(8) 7_556 .
O5 Ca1 O5 105.54(12) 2_556 .
C1 O1 Ca1 138.30(16) . .
C5 O4 Ca1 137.91(17) . 7_556
C10 O5 Ca1 117.9(2) . .
C10A O5 Ca1 172.5(9) . .
C10 N1 C11 123.8(5) . .
C12A N1 C11A 125.4(17) . .
C10 N1 C12 116.9(4) . .
C11 N1 C12 118.9(5) . .
C12A N1 C10A 128.3(13) . .
C11A N1 C10A 101.5(14) . .
C2 C3 C4 120.5(2) . .
C2 C9 C7 120.7(2) . .
C6 C4 C3 119.7(2) . .
C6 C4 C5 120.5(2) . .
C3 C4 C5 119.7(2) . .
C3 C2 C9 119.7(2) . .
C3 C2 C1 120.0(2) . .
C9 C2 C1 120.3(2) . .
O1 C1 O2 125.9(2) . .
O1 C1 C2 119.1(2) . .
O2 C1 C2 115.0(2) . .
C4 C6 C7 120.5(2) . .
C8 C8 C7 176.8(4) 5_656 .
C9 C7 C6 118.9(2) . .
C9 C7 C8 121.5(2) . .
C6 C7 C8 119.5(2) . .
O4 C5 O3 125.1(2) . .
O4 C5 C4 119.7(2) . .
O3 C5 C4 115.2(2) . .
O5 C10 N1 122.6(4) . .
O5 C10A N1 105.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.3209(17) .
Ca1 O1 2.3210(17) 2_556
Ca1 O4 2.3212(18) 8_456
Ca1 O4 2.3212(18) 7_556
Ca1 O5 2.337(2) 2_556
Ca1 O5 2.337(2) .
O1 C1 1.236(3) .
O2 C1 1.269(3) .
O3 C5 1.272(3) .
O4 C5 1.232(3) .
O4 Ca1 2.3211(18) 7_556
O5 C10 1.263(5) .
O5 C10A 1.304(16) .
N1 C10 1.310(5) .
N1 C11 1.357(7) .
N1 C12A 1.375(15) .
N1 C11A 1.482(15) .
N1 C12 1.482(6) .
N1 C10A 1.521(19) .
C3 C2 1.382(3) .
C3 C4 1.387(3) .
C9 C2 1.387(3) .
C9 C7 1.393(3) .
C4 C6 1.386(3) .
C4 C5 1.495(3) .
C2 C1 1.502(3) .
C6 C7 1.396(3) .
C8 C8 1.181(5) 5_656
C8 C7 1.439(3) .
