Solvent-controlled metal coordination polymers of Co(ii) with different topological structures and properties
Ma, Zhi Long; Wang, Meng Chen; Tian, Li; Liu, Zhong Yi; CrystEngComm 23 (2021) 7253–7261; doi:10.1039/D1CE01093J

data_7243497
_publ_section_title
;
 Solvent-controlled metal coordination polymers of Co(ii) with different
 topological structures and properties
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7253
_journal_page_last               7261
_journal_paper_doi               10.1039/D1CE01093J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C6 H7 Co0.5 N3 O4'
_chemical_formula_weight         214.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc28llyf
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-08-15 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                65.269(8)
_cell_angle_beta                 89.120(9)
_cell_angle_gamma                70.156(9)
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_cell_length_c                   8.186(3)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.97
_cell_volume                     407.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_min         2.770
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             219
_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.825
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_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1322P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1296
_reflns_number_total             1674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01093j2.cif
_cod_data_source_block           n191209b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243497--7243499.cif.
;
_cod_original_formula_sum        'C6 H7 Co0.50 N3 O4'
_cod_database_code               7243497
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2013-2
_shelx_res_checksum              42255
_shelx_hkl_checksum              27176