#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179880 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017671.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_7017671
loop_
_publ_author_name
'Daniels, Daisy P.'
'Deacon, Glen B.'
'Harakat, Dominique'
'Jaroschik, Florian'
'Junk, Peter C.'
_publ_section_title
;
 Synthesis and characterisation of alkaline earth
 bis(diphenylphosphano)metallocene complexes and heterobimetallic alkaline
 earth metal/platinum(II) complexes [Ae(thf)(x)(η5-C5H4PPh2)2Pt(Me)2] (Ae
 = Ca, Sr, Ba).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              267
_journal_page_last               277
_journal_paper_doi               10.1039/c1dt11324k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H38 Ca O2 P2'
_chemical_formula_sum            'C38 H38 Ca O2 P2'
_chemical_formula_weight         628.70
_chemical_name_common            6b
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   8.4669(2)
_cell_length_b                   14.9498(4)
_cell_length_c                   26.8694(9)
_cell_measurement_reflns_used    29274
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.72
_cell_volume                     3401.09(17)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    'X-Seed (Barbour, 1999'
_computing_publication_material  'CIFTAB (Sheldrick, 1997'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29274
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0408
_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)+(0.0404P)²+1.5517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2958
_reflns_number_total             3905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11324k.txt
_cod_data_source_block           6b.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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      Pbcn
_cod_database_code               7017671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Ca1 Ca 0.5000 0.19661(3) 0.7500 0.01929(12) Uani 1 2 d S
P1 P 0.50978(5) 0.38266(3) 0.852312(17) 0.02422(12) Uani 1 1 d .
O1 O 0.39923(15) 0.06641(8) 0.71089(5) 0.0296(3) Uani 1 1 d .
C1 C 0.30767(19) 0.32848(12) 0.77528(7) 0.0266(4) Uani 1 1 d .
H1 H 0.3230 0.3825 0.7573 0.032 Uiso 1 1 calc R
C2 C 0.2056(2) 0.25885(13) 0.76181(7) 0.0305(4) Uani 1 1 d .
H2 H 0.1404 0.2572 0.7330 0.037 Uiso 1 1 calc R
C3 C 0.2166(2) 0.19157(13) 0.79838(7) 0.0293(4) Uani 1 1 d .
H3 H 0.1600 0.1367 0.7985 0.035 Uiso 1 1 calc R
C4 C 0.3251(2) 0.21963(12) 0.83440(7) 0.0250(4) Uani 1 1 d .
H4 H 0.3544 0.1872 0.8634 0.030 Uiso 1 1 calc R
C5 C 0.38398(19) 0.30494(11) 0.82018(6) 0.0233(4) Uani 1 1 d .
C17 C 0.4847(2) -0.01329(11) 0.72262(7) 0.0319(4) Uani 1 1 d .
H17A H 0.5858 -0.0147 0.7041 0.038 Uiso 1 1 calc R
H17B H 0.4222 -0.0666 0.7132 0.038 Uiso 1 1 calc R
C18 C 0.3412(3) 0.06744(14) 0.66077(8) 0.0429(5) Uani 1 1 d .
H18A H 0.4303 0.0643 0.6376 0.064 Uiso 1 1 calc R
H18B H 0.2821 0.1228 0.6550 0.064 Uiso 1 1 calc R
H18C H 0.2716 0.0159 0.6555 0.064 Uiso 1 1 calc R
C19 C 0.6223(2) 0.31002(11) 0.89471(7) 0.0252(4) Uani 1 1 d .
C20 C 0.5562(2) 0.26797(12) 0.93585(7) 0.0300(4) Uani 1 1 d .
H20 H 0.4479 0.2775 0.9435 0.036 Uiso 1 1 calc R
C21 C 0.6461(3) 0.21227(13) 0.96589(7) 0.0384(5) Uani 1 1 d .
H21 H 0.5996 0.1844 0.9941 0.046 Uiso 1 1 calc R
C22 C 0.8032(3) 0.19738(14) 0.95485(8) 0.0409(5) Uani 1 1 d .
H22 H 0.8643 0.1587 0.9752 0.049 Uiso 1 1 calc R
C23 C 0.8715(2) 0.23837(14) 0.91442(8) 0.0410(5) Uani 1 1 d .
H23 H 0.9795 0.2279 0.9068 0.049 Uiso 1 1 calc R
C24 C 0.7820(2) 0.29519(13) 0.88467(8) 0.0325(4) Uani 1 1 d .
H24 H 0.8302 0.3243 0.8572 0.039 Uiso 1 1 calc R
C25 C 0.3727(2) 0.43568(12) 0.89644(7) 0.0279(4) Uani 1 1 d .
C26 C 0.4291(3) 0.50318(15) 0.92681(9) 0.0532(7) Uani 1 1 d .
H26 H 0.5379 0.5186 0.9256 0.064 Uiso 1 1 calc R
C27 C 0.3294(3) 0.54864(16) 0.95895(10) 0.0619(8) Uani 1 1 d .
H27 H 0.3705 0.5940 0.9801 0.074 Uiso 1 1 calc R
C28 C 0.1717(3) 0.52825(14) 0.96031(8) 0.0458(6) Uani 1 1 d .
H28 H 0.1030 0.5602 0.9819 0.055 Uiso 1 1 calc R
C29 C 0.1135(2) 0.46159(15) 0.93050(7) 0.0391(5) Uani 1 1 d .
H29 H 0.0044 0.4469 0.9317 0.047 Uiso 1 1 calc R
C30 C 0.2130(2) 0.41544(13) 0.89853(7) 0.0325(4) Uani 1 1 d .
H30 H 0.1714 0.3695 0.8779 0.039 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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 69.63(6) . 4_656
O1 Ca1 C1 120.27(5) . .
O1 Ca1 C1 136.01(5) 4_656 .
O1 Ca1 C1 136.01(5) . 4_656
O1 Ca1 C1 120.27(5) 4_656 4_656
C1 Ca1 C1 83.66(8) . 4_656
O1 Ca1 C5 132.68(5) . .
O1 Ca1 C5 108.48(5) 4_656 .
C1 Ca1 C5 30.81(5) . .
C1 Ca1 C5 87.47(6) 4_656 .
O1 Ca1 C5 108.48(5) . 4_656
O1 Ca1 C5 132.68(5) 4_656 4_656
C1 Ca1 C5 87.47(6) . 4_656
C1 Ca1 C5 30.81(5) 4_656 4_656
C5 Ca1 C5 105.41(7) . 4_656
O1 Ca1 C2 124.57(5) . 4_656
O1 Ca1 C2 90.16(5) 4_656 4_656
C1 Ca1 C2 110.14(6) . 4_656
C1 Ca1 C2 30.49(6) 4_656 4_656
C5 Ca1 C2 102.42(6) . 4_656
C5 Ca1 C2 50.51(5) 4_656 4_656
O1 Ca1 C2 90.16(5) . .
O1 Ca1 C2 124.57(5) 4_656 .
C1 Ca1 C2 30.49(6) . .
C1 Ca1 C2 110.14(6) 4_656 .
C5 Ca1 C2 50.51(5) . .
C5 Ca1 C2 102.42(6) 4_656 .
C2 Ca1 C2 139.36(9) 4_656 .
O1 Ca1 C4 106.05(5) . .
O1 Ca1 C4 86.01(5) 4_656 .
C1 Ca1 C4 50.13(5) . .
C1 Ca1 C4 116.95(6) 4_656 .
C5 Ca1 C4 30.49(5) . .
C5 Ca1 C4 135.16(5) 4_656 .
C2 Ca1 C4 124.00(5) 4_656 .
C2 Ca1 C4 49.71(5) . .
O1 Ca1 C4 86.01(5) . 4_656
O1 Ca1 C4 106.05(5) 4_656 4_656
C1 Ca1 C4 116.95(6) . 4_656
C1 Ca1 C4 50.13(5) 4_656 4_656
C5 Ca1 C4 135.16(5) . 4_656
C5 Ca1 C4 30.49(5) 4_656 4_656
C2 Ca1 C4 49.71(5) 4_656 4_656
C2 Ca1 C4 124.00(5) . 4_656
C4 Ca1 C4 165.52(8) . 4_656
O1 Ca1 C3 94.74(5) . 4_656
O1 Ca1 C3 82.65(5) 4_656 4_656
C1 Ca1 C3 133.14(6) . 4_656
C1 Ca1 C3 50.01(6) 4_656 4_656
C5 Ca1 C3 132.51(6) . 4_656
C5 Ca1 C3 50.04(5) 4_656 4_656
C2 Ca1 C3 30.18(6) 4_656 4_656
C2 Ca1 C3 152.08(6) . 4_656
C4 Ca1 C3 151.12(5) . 4_656
C4 Ca1 C3 29.69(5) 4_656 4_656
O1 Ca1 C3 82.65(5) . .
O1 Ca1 C3 94.74(5) 4_656 .
C1 Ca1 C3 50.01(6) . .
C1 Ca1 C3 133.14(6) 4_656 .
C5 Ca1 C3 50.04(5) . .
C5 Ca1 C3 132.51(6) 4_656 .
C2 Ca1 C3 152.08(6) 4_656 .
C2 Ca1 C3 30.18(6) . .
C4 Ca1 C3 29.69(5) . .
C4 Ca1 C3 151.12(5) 4_656 .
C3 Ca1 C3 176.84(8) 4_656 .
C5 P1 C25 102.38(8) . .
C5 P1 C19 102.87(8) . .
C25 P1 C19 100.49(8) . .
C17 O1 C18 112.93(14) . .
C17 O1 Ca1 113.86(10) . .
C18 O1 Ca1 122.06(11) . .
C2 C1 C5 108.52(16) . .
C2 C1 Ca1 76.08(10) . .
C5 C1 Ca1 75.65(10) . .
C1 C2 C3 108.05(16) . .
C1 C2 Ca1 73.43(10) . .
C3 C2 Ca1 76.92(10) . .
C4 C3 C2 108.15(16) . .
C4 C3 Ca1 75.15(10) . .
C2 C3 Ca1 72.90(10) . .
C3 C4 C5 108.26(16) . .
C3 C4 Ca1 75.16(10) . .
C5 C4 Ca1 72.52(9) . .
C1 C5 C4 107.01(16) . .
C1 C5 P1 121.34(13) . .
C4 C5 P1 131.20(14) . .
C1 C5 Ca1 73.54(10) . .
C4 C5 Ca1 76.99(10) . .
P1 C5 Ca1 120.85(8) . .
O1 C17 C17 107.76(13) . 4_656
C20 C19 C24 118.16(17) . .
C20 C19 P1 123.44(14) . .
C24 C19 P1 118.39(14) . .
C21 C20 C19 120.89(18) . .
C22 C21 C20 120.0(2) . .
C23 C22 C21 120.20(19) . .
C22 C23 C24 119.83(19) . .
C23 C24 C19 120.88(19) . .
C26 C25 C30 118.16(18) . .
C26 C25 P1 118.52(15) . .
C30 C25 P1 123.19(14) . .
C25 C26 C27 121.0(2) . .
C28 C27 C26 120.1(2) . .
C27 C28 C29 119.8(2) . .
C28 C29 C30 120.4(2) . .
C25 C30 C29 120.58(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.3709(12) .
Ca1 O1 2.3709(12) 4_656
Ca1 C1 2.6456(17) .
Ca1 C1 2.6456(17) 4_656
Ca1 C5 2.6727(17) .
Ca1 C5 2.6727(17) 4_656
Ca1 C2 2.6792(17) 4_656
Ca1 C2 2.6792(17) .
Ca1 C4 2.7302(17) .
Ca1 C4 2.7302(17) 4_656
Ca1 C3 2.7304(17) 4_656
Ca1 C3 2.7304(17) .
P1 C5 1.7972(18) .
P1 C25 1.8387(18) .
P1 C19 1.8397(18) .
O1 C17 1.429(2) .
O1 C18 1.434(2) .
C1 C2 1.400(3) .
C1 C5 1.413(2) .
C2 C3 1.409(3) .
C3 C4 1.399(2) .
C4 C5 1.422(2) .
C17 C17 1.494(4) 4_656
C19 C20 1.390(3) .
C19 C24 1.397(2) .
C20 C21 1.387(3) .
C21 C22 1.381(3) .
C22 C23 1.375(3) .
C23 C24 1.391(3) .
C25 C26 1.383(3) .
C25 C30 1.387(3) .
C26 C27 1.385(3) .
C27 C28 1.370(3) .
C28 C29 1.370(3) .
C29 C30 1.387(3) .
