PCP and POCOP complexes of calcium
Messori, Alessandro; Potocnik, Marcel; Belazregue, Sara; Collins, Richard; Krämer, Tobias; Chadwick, F. Mark; Chemical Communications 61 (2025) 7827–7830; doi:10.1039/D5CC00872G

data_7134467
_publ_section_title
;
 PCP and POCOP complexes of calcium
;
_journal_issue                   43
_journal_name_full               'Chemical Communications'
_journal_page_first              7827
_journal_page_last               7830
_journal_paper_doi               10.1039/D5CC00872G
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C28 H46 O2 P2 Si1'
_chemical_formula_sum            'C28 H46 O2 P2 Si'
_chemical_formula_weight         504.71
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2024-04-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.6067(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4317(2)
_cell_length_b                   19.1095(2)
_cell_length_c                   14.6851(2)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    173
_cell_measurement_theta_max      73
_cell_measurement_theta_min      4
_cell_volume                     3074.21(8)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10990
_diffrn_reflns_theta_full        73.727
_diffrn_reflns_theta_max         73.727
_diffrn_reflns_theta_min         3.901
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9631
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.0006076
_refine_ls_shift/su_mean         0.0000298
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 1.32P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1185
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1127
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5061
_reflns_number_total             5970
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.48
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0470
_oxford_refine_ls_scale          4.73(7)
_oxford_reflns_number_all        5970
_oxford_structure_analysis_title '408\FMC2408_autored.cif_od At 11:28 on 21/ 3'
_cod_data_source_file            d5cc00872g2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134464--7134468.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C28 H46 O2 P2 Si1'
_cod_database_code               7134467
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)