#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001346.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_4001346
loop_
_publ_author_name
'Boyle, Timothy J.'
'Hernandez-Sanchez, Bernadette A.'
'Baros, Christina M.'
'Brewer, Luke N.'
'Rodriguez, Mark A.'
_publ_section_title
;
 Influencing the Morphology and Phase of Calcium Ceramic Nanoparticles
 Based on the Calcium Alkoxide Precursors' Characteristics
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2016
_journal_paper_doi               10.1021/cm0700091
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C36 H58 Ca O6'
_chemical_formula_sum            'C36 H58 Ca O6'
_chemical_formula_weight         626.90
_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                 101.170(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2990(13)
_cell_length_b                   14.164(2)
_cell_length_c                   13.927(2)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.66
_cell_volume                     1799.6(4)
_computing_cell_refinement       'SMART 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT 6.02 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1  (Bruker, 1998)'
_computing_publication_material  'SHELXTL 5.1  (Bruker, 1998)'
_computing_structure_refinement  'XSHELL 4.01 (Bruker, 2000)'
_computing_structure_solution    'SHELXTL 5.1  (Bruker, 1998)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12938
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS ver 2.03, Sheldrick (1999).'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0473
_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)+(0.0584P)²+0.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2597
_reflns_number_total             3300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0700091si20070102_085733.cif
_cod_data_source_block           c:\frames\jul158\work\jul158s
_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.

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               4001346
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
Ca1 Ca 0.5000 0.0000 1.0000 0.02773(18) Uani 1 2 d S
O3 O 0.31319(15) 0.03546(10) 0.88048(10) 0.0367(4) Uani 1 1 d .
O1 O 0.35346(16) 0.03986(11) 1.12020(10) 0.0382(4) Uani 1 1 d .
O2 O 0.59081(18) 0.15716(10) 0.99232(12) 0.0494(5) Uani 1 1 d .
C9 C 0.2081(2) 0.09580(14) 0.84607(15) 0.0322(5) Uani 1 1 d .
C14 C 0.1586(2) 0.11236(14) 0.74394(15) 0.0314(5) Uani 1 1 d .
C13 C 0.0446(2) 0.17643(15) 0.71562(17) 0.0407(6) Uani 1 1 d .
H13 H 0.0109 0.1870 0.6484 0.049 Uiso 1 1 calc R
C10 C 0.1405(2) 0.14835(16) 0.91107(16) 0.0415(6) Uani 1 1 d .
H10 H 0.1733 0.1401 0.9788 0.050 Uiso 1 1 calc R
C12 C -0.0211(3) 0.22509(16) 0.78119(19) 0.0474(6) Uani 1 1 d .
H12 H -0.0987 0.2671 0.7589 0.057 Uiso 1 1 calc R
C11 C 0.0282(3) 0.21131(17) 0.87924(18) 0.0462(6) Uani 1 1 d .
H11 H -0.0144 0.2447 0.9249 0.055 Uiso 1 1 calc R
C15 C 0.3929(2) 0.07807(16) 0.68621(17) 0.0405(5) Uani 1 1 d .
H15A H 0.4358 0.0439 0.6383 0.061 Uiso 1 1 calc R
H15B H 0.4373 0.0569 0.7515 0.061 Uiso 1 1 calc R
H15C H 0.4103 0.1452 0.6804 0.061 Uiso 1 1 calc R
C17 C 0.2269(2) 0.05931(14) 0.66796(15) 0.0332(5) Uani 1 1 d .
C8 C 0.5361(3) 0.22803(16) 0.92026(18) 0.0517(7) Uani 1 1 d .
H8A H 0.4358 0.2133 0.8872 0.062 Uiso 1 1 calc R
H8B H 0.5984 0.2325 0.8712 0.062 Uiso 1 1 calc R
C16 C 0.1981(3) -0.04657(16) 0.67654(17) 0.0432(6) Uani 1 1 d .
H16A H 0.0936 -0.0585 0.6593 0.065 Uiso 1 1 calc R
H16B H 0.2346 -0.0671 0.7433 0.065 Uiso 1 1 calc R
H16C H 0.2479 -0.0812 0.6325 0.065 Uiso 1 1 calc R
C18 C 0.1637(3) 0.08938(18) 0.56274(16) 0.0499(6) Uani 1 1 d .
H18A H 0.1821 0.1561 0.5551 0.075 Uiso 1 1 calc R
H18B H 0.0589 0.0779 0.5485 0.075 Uiso 1 1 calc R
H18C H 0.2100 0.0533 0.5179 0.075 Uiso 1 1 calc R
C7 C 0.5404(3) 0.31669(17) 0.97632(19) 0.0494(6) Uani 1 1 d .
H7A H 0.4530 0.3234 1.0054 0.059 Uiso 1 1 calc R
H7B H 0.5482 0.3717 0.9349 0.059 Uiso 1 1 calc R
C1 C 0.2217(3) -0.01244(18) 1.1245(2) 0.0534(7) Uani 1 1 d .
H1A H 0.2458 -0.0746 1.1543 0.064 Uiso 1 1 calc R
H1B H 0.1628 -0.0213 1.0588 0.064 Uiso 1 1 calc R
C4 C 0.3688(3) 0.11488(17) 1.19073(17) 0.0451(6) Uani 1 1 d .
H4A H 0.3468 0.1758 1.1579 0.054 Uiso 1 1 calc R
H4B H 0.4690 0.1168 1.2289 0.054 Uiso 1 1 calc R
C5 C 0.7009(3) 0.20185(18) 1.0646(2) 0.0592(7) Uani 1 1 d .
H5A H 0.7990 0.1853 1.0540 0.071 Uiso 1 1 calc R
H5B H 0.6921 0.1811 1.1304 0.071 Uiso 1 1 calc R
C6 C 0.6773(3) 0.30499(18) 1.0545(2) 0.0595(7) Uani 1 1 d .
H6A H 0.7613 0.3357 1.0346 0.071 Uiso 1 1 calc R
H6B H 0.6633 0.3326 1.1166 0.071 Uiso 1 1 calc R
C3 C 0.2620(3) 0.0947(2) 1.25606(19) 0.0575(7) Uani 1 1 d .
H3A H 0.2280 0.1530 1.2822 0.069 Uiso 1 1 calc R
H3B H 0.3049 0.0532 1.3104 0.069 Uiso 1 1 calc R
C2 C 0.1396(3) 0.0461(2) 1.1865(2) 0.0632(8) Uani 1 1 d .
H2A H 0.0811 0.0063 1.2218 0.076 Uiso 1 1 calc R
H2B H 0.0752 0.0920 1.1466 0.076 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'
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
O3 Ca1 O3 180.0 3_657 .
O3 Ca1 O2 90.70(5) 3_657 .
O3 Ca1 O2 89.30(5) . .
O3 Ca1 O2 89.30(5) 3_657 3_657
O3 Ca1 O2 90.70(5) . 3_657
O2 Ca1 O2 180.0 . 3_657
O3 Ca1 O1 90.13(5) 3_657 3_657
O3 Ca1 O1 89.87(5) . 3_657
O2 Ca1 O1 86.28(6) . 3_657
O2 Ca1 O1 93.72(6) 3_657 3_657
O3 Ca1 O1 89.87(5) 3_657 .
O3 Ca1 O1 90.13(5) . .
O2 Ca1 O1 93.72(6) . .
O2 Ca1 O1 86.28(6) 3_657 .
O1 Ca1 O1 180.00(5) 3_657 .
C9 O3 Ca1 146.95(13) . .
C4 O1 C1 108.90(17) . .
C4 O1 Ca1 130.64(13) . .
C1 O1 Ca1 120.36(13) . .
C5 O2 C8 106.79(17) . .
C5 O2 Ca1 126.08(13) . .
C8 O2 Ca1 126.86(13) . .
O3 C9 C10 120.04(18) . .
O3 C9 C14 122.88(18) . .
C10 C9 C14 117.07(18) . .
C13 C14 C9 118.0(2) . .
C13 C14 C17 121.23(18) . .
C9 C14 C17 120.71(17) . .
C12 C13 C14 123.3(2) . .
C12 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C11 C10 C9 122.6(2) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C11 C12 C13 119.0(2) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C17 C15 H15A 109.5 . .
C17 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C17 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C17 C16 107.85(18) . .
C18 C17 C14 113.02(18) . .
C16 C17 C14 108.89(17) . .
C18 C17 C15 107.30(18) . .
C16 C17 C15 109.96(18) . .
C14 C17 C15 109.77(17) . .
O2 C8 C7 104.77(19) . .
O2 C8 H8A 110.8 . .
C7 C8 H8A 110.8 . .
O2 C8 H8B 110.8 . .
C7 C8 H8B 110.8 . .
H8A C8 H8B 108.9 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C8 C7 C6 102.7(2) . .
C8 C7 H7A 111.2 . .
C6 C7 H7A 111.2 . .
C8 C7 H7B 111.2 . .
C6 C7 H7B 111.2 . .
H7A C7 H7B 109.1 . .
O1 C1 C2 105.7(2) . .
O1 C1 H1A 110.6 . .
C2 C1 H1A 110.6 . .
O1 C1 H1B 110.6 . .
C2 C1 H1B 110.6 . .
H1A C1 H1B 108.7 . .
O1 C4 C3 106.6(2) . .
O1 C4 H4A 110.4 . .
C3 C4 H4A 110.4 . .
O1 C4 H4B 110.4 . .
C3 C4 H4B 110.4 . .
H4A C4 H4B 108.6 . .
O2 C5 C6 107.2(2) . .
O2 C5 H5A 110.3 . .
C6 C5 H5A 110.3 . .
O2 C5 H5B 110.3 . .
C6 C5 H5B 110.3 . .
H5A C5 H5B 108.5 . .
C5 C6 C7 105.3(2) . .
C5 C6 H6A 110.7 . .
C7 C6 H6A 110.7 . .
C5 C6 H6B 110.7 . .
C7 C6 H6B 110.7 . .
H6A C6 H6B 108.8 . .
C4 C3 C2 101.7(2) . .
C4 C3 H3A 111.4 . .
C2 C3 H3A 111.4 . .
C4 C3 H3B 111.4 . .
C2 C3 H3B 111.4 . .
H3A C3 H3B 109.3 . .
C1 C2 C3 102.5(2) . .
C1 C2 H2A 111.3 . .
C3 C2 H2A 111.3 . .
C1 C2 H2B 111.3 . .
C3 C2 H2B 111.3 . .
H2A C2 H2B 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O3 2.2181(13) 3_657
Ca1 O3 2.2182(13) .
Ca1 O2 2.3905(15) .
Ca1 O2 2.3905(15) 3_657
Ca1 O1 2.4212(14) 3_657
Ca1 O1 2.4212(14) .
O3 C9 1.316(2) .
O1 C4 1.435(3) .
O1 C1 1.443(3) .
O2 C5 1.436(3) .
O2 C8 1.441(3) .
C9 C10 1.410(3) .
C9 C14 1.427(3) .
C14 C13 1.393(3) .
C14 C17 1.532(3) .
C13 C12 1.378(3) .
C13 H13 0.9400 .
C10 C11 1.379(3) .
C10 H10 0.9400 .
C12 C11 1.368(3) .
C12 H12 0.9400 .
C11 H11 0.9400 .
C15 C17 1.538(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C17 C18 1.530(3) .
C17 C16 1.532(3) .
C8 C7 1.475(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C7 C6 1.516(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C1 C2 1.506(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C4 C3 1.498(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 C6 1.480(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C3 C2 1.511(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089228
