#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:34:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133017.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_7133017
loop_
_publ_author_name
'Wolff, Siad'
'Ponsonby, Annabelle'
'Dallmann, André'
'Herwig, Christian'
'Beckmann, Fabian'
'Cula, Beatrice'
'Limberg, Christian'
_publ_section_title
;
 Appropriation of group II metals: synthesis and characterisation of the
 first alkaline earth metal supported transition metal carbonite
 complexes.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5816
_journal_page_last               5819
_journal_paper_doi               10.1039/d4cc01682c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C96 H158 Mg N4 Ni2 O8'
_chemical_formula_weight         1637.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.010(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.041(4)
_cell_length_b                   14.697(2)
_cell_length_c                   24.348(4)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.35
_cell_volume                     9736(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  D8-Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            627070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         20016
_refine_ls_number_restraints     2353
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+13.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17870
_reflns_number_total             20016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01682c3.cif
_cod_data_source_block           sw473
_cod_depositor_comments
'Adding full bibliography for 7133014--7133018.cif.'
_cod_original_cell_volume        9736(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133017
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.953
