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_7134465
_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_absolute_configuration ad
_chemical_formula_moiety         'C36 H62 Ca1 O4 P4'
_chemical_formula_sum            'C36 H62 Ca O4 P4'
_chemical_formula_weight         722.86
_chemical_melting_point          ?
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2024-02-28
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9482(4)
_cell_length_b                   17.8327(4)
_cell_length_c                   12.6949(3)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     4063.19(16)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13387
_diffrn_reflns_theta_full        28.252
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_min         2.541
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 2100 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   -0.054(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0010894
_refine_ls_shift/su_mean         0.0000547
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.51P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0886
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0886
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -16
_reflns_number_gt                5975
_reflns_number_total             6656
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.04
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0405
_oxford_refine_ls_scale          4.79(5)
_oxford_reflns_number_all        6656
_oxford_structure_analysis_title '410\FMC2410_autored.cif_od At 10:32 on 28/ 2'
_cod_data_source_file            d5cc00872g2.cif
_cod_data_source_block           global
_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 n a 21 '
_cod_original_formula_sum        'C36 H62 Ca1 O4 P4'
_cod_database_code               7134465
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_hooft_y                  -0.060(18)
_oxford_bijvoet_difference       -0.054(17)
_oxford_refined_flack_x          -0.08(4)