#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:46:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179595 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505979.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_4505979
loop_
_publ_author_name
'Dong, Li-Jie'
'Zhao, Cui-Cui'
'Xu, Xiang'
'Du, Zi-Yi'
'Xie, Yong-Rong'
'Zhang, Jian'
_publ_section_title
;
 Temperature-Dependent Crystal Self-Assembly, Disassembly, and Reassembly
 Among Three Cadmium(II) Carboxylate-Phosphinates
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2052
_journal_paper_doi               10.1021/cg300029d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C19 H17 Cd N2 O4 P'
_chemical_formula_weight         480.72
_chemical_name_systematic
; 
 ? 
;
_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_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                 99.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2587(3)
_cell_length_b                   8.58350(10)
_cell_length_c                   13.2797(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1830.33(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17497
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0265
_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)+(0.0295P)²+0.1405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                3798
_reflns_number_total             4519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300029d_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.051752(10) 0.385871(17) 0.674985(11) 0.02339(6) Uani 1 1 d .
P1 P 0.13186(4) 0.65253(6) 0.51672(4) 0.02308(12) Uani 1 1 d .
N1 N 0.15711(12) 0.3624(2) 0.81610(15) 0.0303(4) Uani 1 1 d .
N2 N 0.46480(18) 0.3445(3) 1.2586(2) 0.0625(7) Uani 1 1 d .
C1 C 0.23340(14) 0.6428(2) 0.47717(17) 0.0254(5) Uani 1 1 d .
C2 C 0.24121(17) 0.6323(3) 0.37430(18) 0.0354(6) Uani 1 1 d .
H2A H 0.1939 0.6317 0.3248 0.042 Uiso 1 1 calc R
C3 C 0.3195(2) 0.6226(3) 0.3460(2) 0.0503(8) Uani 1 1 d .
H3A H 0.3244 0.6155 0.2773 0.060 Uiso 1 1 calc R
C4 C 0.3896(2) 0.6233(3) 0.4176(3) 0.0565(8) Uani 1 1 d .
H4A H 0.4417 0.6171 0.3973 0.068 Uiso 1 1 calc R
C5 C 0.38350(18) 0.6331(3) 0.5197(3) 0.0526(8) Uani 1 1 d .
H5A H 0.4312 0.6329 0.5686 0.063 Uiso 1 1 calc R
C6 C 0.30505(16) 0.6433(3) 0.5487(2) 0.0382(6) Uani 1 1 d .
H6A H 0.3007 0.6505 0.6176 0.046 Uiso 1 1 calc R
C7 C 0.12404(15) 0.8506(2) 0.55881(18) 0.0300(5) Uani 1 1 d .
H7A H 0.1760 0.8793 0.6010 0.036 Uiso 1 1 calc R
H7B H 0.1165 0.9185 0.4997 0.036 Uiso 1 1 calc R
C8 C 0.05279(14) 0.8783(2) 0.61913(18) 0.0273(5) Uani 1 1 d .
H8A H 0.0007 0.8536 0.5758 0.033 Uiso 1 1 calc R
H8B H 0.0590 0.8070 0.6765 0.033 Uiso 1 1 calc R
C9 C 0.04753(13) 1.0433(2) 0.65908(16) 0.0240(5) Uani 1 1 d .
C10 C 0.21666(15) 0.4725(3) 0.83184(18) 0.0326(5) Uani 1 1 d .
H10A H 0.2165 0.5508 0.7834 0.039 Uiso 1 1 calc R
C11 C 0.27750(14) 0.4747(3) 0.91595(17) 0.0316(5) Uani 1 1 d .
H11A H 0.3180 0.5522 0.9231 0.038 Uiso 1 1 calc R
C12 C 0.27855(14) 0.3601(3) 0.99089(17) 0.0283(5) Uani 1 1 d .
C13 C 0.21613(15) 0.2485(3) 0.97446(18) 0.0312(5) Uani 1 1 d .
H13A H 0.2135 0.1709 1.0227 0.037 Uiso 1 1 calc R
C14 C 0.15818(15) 0.2522(3) 0.88727(18) 0.0318(5) Uani 1 1 d .
H14A H 0.1179 0.1745 0.8774 0.038 Uiso 1 1 calc R
C15 C 0.34247(16) 0.3567(3) 1.08337(18) 0.0326(5) Uani 1 1 d .
C16 C 0.41979(18) 0.4252(4) 1.0866(2) 0.0598(9) Uani 1 1 d .
H16A H 0.4329 0.4776 1.0298 0.072 Uiso 1 1 calc R
C17 C 0.4774(2) 0.4155(5) 1.1743(3) 0.0727(10) Uani 1 1 d .
H17A H 0.5289 0.4626 1.1741 0.087 Uiso 1 1 calc R
C18 C 0.3902(2) 0.2836(4) 1.2550(2) 0.0712(10) Uani 1 1 d .
H18A H 0.3786 0.2346 1.3136 0.085 Uiso 1 1 calc R
C19 C 0.3278(2) 0.2861(4) 1.1719(2) 0.0562(8) Uani 1 1 d .
H19A H 0.2764 0.2408 1.1756 0.067 Uiso 1 1 calc R
O1 O 0.06813(11) 0.61649(19) 0.42578(13) 0.0398(4) Uani 1 1 d .
O2 O 0.13426(10) 0.54637(18) 0.60800(12) 0.0324(4) Uani 1 1 d .
O3 O 0.08409(11) 1.14987(17) 0.61854(13) 0.0328(4) Uani 1 1 d .
O4 O 0.00626(10) 1.06798(17) 0.73027(12) 0.0298(4) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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 Cd1 O2 107.43(6) 3_566 .
O1 Cd1 O3 91.16(6) 3_566 1_545
O2 Cd1 O3 103.84(6) . 1_545
O1 Cd1 O4 86.46(6) 3_566 2_546
O2 Cd1 O4 97.11(6) . 2_546
O3 Cd1 O4 158.64(6) 1_545 2_546
O1 Cd1 N1 163.77(7) 3_566 .
O2 Cd1 N1 87.80(6) . .
O3 Cd1 N1 90.53(6) 1_545 .
O4 Cd1 N1 86.10(6) 2_546 .
O1 P1 O2 116.76(10) . .
O1 P1 C7 111.86(11) . .
O2 P1 C7 108.33(10) . .
O1 P1 C1 107.70(10) . .
O2 P1 C1 107.14(10) . .
C7 P1 C1 104.21(10) . .
C14 N1 C10 117.3(2) . .
C14 N1 Cd1 123.66(15) . .
C10 N1 Cd1 118.83(15) . .
C18 N2 C17 114.7(3) . .
C6 C1 C2 118.5(2) . .
C6 C1 P1 120.56(18) . .
C2 C1 P1 120.94(19) . .
C3 C2 C1 119.9(3) . .
C4 C3 C2 120.9(3) . .
C3 C4 C5 120.3(3) . .
C4 C5 C6 119.1(3) . .
C1 C6 C5 121.3(2) . .
C8 C7 P1 113.97(15) . .
C9 C8 C7 114.66(18) . .
O3 C9 O4 122.85(19) . .
O3 C9 C8 118.18(19) . .
O4 C9 C8 118.96(19) . .
N1 C10 C11 123.1(2) . .
C10 C11 C12 119.8(2) . .
C13 C12 C11 116.5(2) . .
C13 C12 C15 121.2(2) . .
C11 C12 C15 122.3(2) . .
C14 C13 C12 120.3(2) . .
N1 C14 C13 123.0(2) . .
C19 C15 C16 116.1(3) . .
C19 C15 C12 121.6(2) . .
C16 C15 C12 122.3(2) . .
C17 C16 C15 119.6(3) . .
N2 C17 C16 124.8(3) . .
N2 C18 C19 125.7(3) . .
C15 C19 C18 119.1(3) . .
P1 O1 Cd1 159.30(11) . 3_566
P1 O2 Cd1 139.37(10) . .
C9 O3 Cd1 111.18(13) . 1_565
C9 O4 Cd1 127.50(14) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.1844(17) 3_566
Cd1 O2 2.2053(15) .
Cd1 O3 2.2506(15) 1_545
Cd1 O4 2.2997(15) 2_546
Cd1 N1 2.341(2) .
P1 O1 1.4950(18) .
P1 O2 1.5121(16) .
P1 C7 1.801(2) .
P1 C1 1.811(2) .
N1 C14 1.335(3) .
N1 C10 1.346(3) .
N2 C18 1.314(4) .
N2 C17 1.318(4) .
C1 C6 1.383(3) .
C1 C2 1.395(3) .
C2 C3 1.385(4) .
C3 C4 1.364(5) .
C4 C5 1.378(5) .
C5 C6 1.392(4) .
C7 C8 1.527(3) .
C8 C9 1.520(3) .
C9 O3 1.257(3) .
C9 O4 1.260(2) .
C10 C11 1.371(3) .
C11 C12 1.397(3) .
C12 C13 1.387(3) .
C12 C15 1.479(3) .
C13 C14 1.374(3) .
C15 C19 1.377(3) .
C15 C16 1.383(4) .
C16 C17 1.378(4) .
C18 C19 1.378(4) .
O1 Cd1 2.1844(17) 3_566
O3 Cd1 2.2506(15) 1_565
O4 Cd1 2.2997(15) 2_556
